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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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/111-54ab3c1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/111-54ab3c1a/inputs/seq.fa: 2 curr_seq: _GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA_ curr_seq: _CUCUGAUCGCCCUCUCAGCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGCUGAGAGGGCGAUCAGAGAAAUUUAAAUCUCUGAUCGCCCUCUUGUCCGGCUGUCCCAAUCGUGGCGUGUCGGCCUGCUUCGGCAGGCACUGGCGCCGGACAAGA chainId: B, chainSeq: CUCUGAUCGCCCUCUCAGCUC 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 108 nucleotides chain B contains 21 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: 655 n_atoms_counter: 655 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((......................(((((((((((.((((((....)))((...))((((((....))))))...))))))))))))))_ chain: 2: _)))))))))))))))))))))_ nucl1: 60, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 59, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 58, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 69, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 68, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 57, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 56, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 55, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 53, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 52, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 51, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 50, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 49, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 48, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 47, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 46, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 45, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 44, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 43, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 109 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 110 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 111 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 112 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 113 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 114 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 115 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 116 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 117 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 118 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 119 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 120 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 121 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 122 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 123 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 124 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 125 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 126 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 127 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 128 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 129 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 129.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 129.000000 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: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_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: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_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: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_DIST_RNA) chem. 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: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 3673.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3673.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050992 (E_RNA) where: Base-Base interactions energy: -24.349 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.000 local terms energy: -502.701786 where: bonds (distance) C4'-P energy: -125.334 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 4200.769 (S_DIST_RNA) chem. 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: -934.242582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.242582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.030007 (E_RNA) where: Base-Base interactions energy: -642.056 where: short stacking energy: -289.420 Base-Backbone interact. energy: -0.171 local terms energy: -334.803494 where: bonds (distance) C4'-P energy: -77.183 bonds (distance) P-C4' energy: -79.418 flat angles C4'-P-C4' energy: -80.232 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 42.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1050.218406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.218406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.712883 (E_RNA) where: Base-Base interactions energy: -709.645 where: short stacking energy: -268.398 Base-Backbone interact. energy: -1.168 local terms energy: -358.900419 where: bonds (distance) C4'-P energy: -80.315 bonds (distance) P-C4' energy: -83.328 flat angles C4'-P-C4' energy: -81.949 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 19.494 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -988.024603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.024603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.764466 (E_RNA) where: Base-Base interactions energy: -673.618 where: short stacking energy: -273.376 Base-Backbone interact. energy: -1.903 local terms energy: -333.516512 where: bonds (distance) C4'-P energy: -80.061 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -74.102 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 20.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -891.454624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.454624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.868407 (E_RNA) where: Base-Base interactions energy: -601.679 where: short stacking energy: -246.658 Base-Backbone interact. energy: -1.052 local terms energy: -325.199690 where: bonds (distance) C4'-P energy: -77.471 bonds (distance) P-C4' energy: -81.755 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 36.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -886.292942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.292942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.191816 (E_RNA) where: Base-Base interactions energy: -615.374 where: short stacking energy: -257.517 Base-Backbone interact. energy: -1.799 local terms energy: -320.019447 where: bonds (distance) C4'-P energy: -77.854 bonds (distance) P-C4' energy: -68.552 flat angles C4'-P-C4' energy: -70.590 flat angles P-C4'-P energy: -49.420 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 50.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -962.833964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.833964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.071973 (E_RNA) where: Base-Base interactions energy: -688.997 where: short stacking energy: -253.404 Base-Backbone interact. energy: -1.732 local terms energy: -293.343059 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 21.238 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -859.002659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.002659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.532414 (E_RNA) where: Base-Base interactions energy: -629.622 where: short stacking energy: -241.460 Base-Backbone interact. energy: -0.762 local terms energy: -255.329931 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 24.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -801.559226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.559226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.974790 (E_RNA) where: Base-Base interactions energy: -560.922 where: short stacking energy: -217.893 Base-Backbone interact. energy: -1.886 local terms energy: -273.167756 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 34.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -844.956121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.956121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.750684 (E_RNA) where: Base-Base interactions energy: -601.616 where: short stacking energy: -232.872 Base-Backbone interact. energy: 3.027 local terms energy: -277.382399 where: bonds (distance) C4'-P energy: -66.288 bonds (distance) P-C4' energy: -68.281 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 25.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -750.933313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.933313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.161688 (E_RNA) where: Base-Base interactions energy: -502.028 where: short stacking energy: -195.822 Base-Backbone interact. energy: -2.487 local terms energy: -275.647177 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -72.907 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 29.228 (S_DIST_RNA) chem. 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: -1069.705657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.705657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.907828 (E_RNA) where: Base-Base interactions energy: -760.967 where: short stacking energy: -269.748 Base-Backbone interact. energy: -2.983 local terms energy: -336.957834 where: bonds (distance) C4'-P energy: -78.790 bonds (distance) P-C4' energy: -81.388 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -48.172 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 31.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1123.324234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.324234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.987953 (E_RNA) where: Base-Base interactions energy: -772.584 where: short stacking energy: -301.316 Base-Backbone interact. energy: -1.291 local terms energy: -364.296282 where: bonds (distance) C4'-P energy: -76.459 bonds (distance) P-C4' energy: -86.806 flat angles C4'-P-C4' energy: -77.112 flat angles P-C4'-P energy: -54.666 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 14.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1056.042354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.042354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.650642 (E_RNA) where: Base-Base interactions energy: -736.985 where: short stacking energy: -307.067 Base-Backbone interact. energy: 0.301 local terms energy: -349.967305 where: bonds (distance) C4'-P energy: -71.373 bonds (distance) P-C4' energy: -80.141 flat angles C4'-P-C4' energy: -83.094 flat angles P-C4'-P energy: -45.798 tors. eta vs tors. theta energy: -69.561 Dist. restrs. and SS energy: 30.608 (S_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: -970.371144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.371144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.208804 (E_RNA) where: Base-Base interactions energy: -680.820 where: short stacking energy: -266.458 Base-Backbone interact. energy: 1.837 local terms energy: -317.225853 where: bonds (distance) C4'-P energy: -69.150 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -70.615 Dist. restrs. and SS energy: 25.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1004.435110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.435110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.168943 (E_RNA) where: Base-Base interactions energy: -721.828 where: short stacking energy: -282.626 Base-Backbone interact. energy: 0.431 local terms energy: -310.772313 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -82.724 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 27.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1066.559807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.559807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.365697 (E_RNA) where: Base-Base interactions energy: -747.102 where: short stacking energy: -295.268 Base-Backbone interact. energy: -0.629 local terms energy: -332.633991 where: bonds (distance) C4'-P energy: -72.279 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -77.786 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 13.806 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -974.459029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.459029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.658975 (E_RNA) where: Base-Base interactions energy: -689.157 where: short stacking energy: -256.379 Base-Backbone interact. energy: -0.108 local terms energy: -310.394272 where: bonds (distance) C4'-P energy: -66.539 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -55.029 tors. eta vs tors. theta energy: -56.764 Dist. restrs. and SS energy: 25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1009.672181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.672181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.833263 (E_RNA) where: Base-Base interactions energy: -708.457 where: short stacking energy: -273.533 Base-Backbone interact. energy: -0.455 local terms energy: -317.921503 where: bonds (distance) C4'-P energy: -74.221 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -54.161 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: 17.161 (S_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: -859.298984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.298984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.603865 (E_RNA) where: Base-Base interactions energy: -637.066 where: short stacking energy: -233.268 Base-Backbone interact. energy: -2.165 local terms energy: -246.373715 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 26.305 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -767.492217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.492217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.747773 (E_RNA) where: Base-Base interactions energy: -528.170 where: short stacking energy: -215.239 Base-Backbone interact. energy: -1.686 local terms energy: -270.891871 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 33.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1213.888635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.888635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.543656 (E_RNA) where: Base-Base interactions energy: -850.546 where: short stacking energy: -347.140 Base-Backbone interact. energy: -3.030 local terms energy: -369.968108 where: bonds (distance) C4'-P energy: -85.661 bonds (distance) P-C4' energy: -84.009 flat angles C4'-P-C4' energy: -74.126 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -81.930 Dist. restrs. and SS energy: 9.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1097.786314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.786314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.899973 (E_RNA) where: Base-Base interactions energy: -781.778 where: short stacking energy: -300.815 Base-Backbone interact. energy: -3.051 local terms energy: -347.715070 where: bonds (distance) C4'-P energy: -74.826 bonds (distance) P-C4' energy: -82.320 flat angles C4'-P-C4' energy: -81.948 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 34.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1107.533845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.533845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.604270 (E_RNA) where: Base-Base interactions energy: -786.689 where: short stacking energy: -293.964 Base-Backbone interact. energy: -4.066 local terms energy: -325.849401 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -80.470 flat angles C4'-P-C4' energy: -74.914 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: 9.070 (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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1135.489633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.489633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.767701 (E_RNA) where: Base-Base interactions energy: -812.073 where: short stacking energy: -325.572 Base-Backbone interact. energy: 0.857 local terms energy: -345.552058 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -60.789 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: 21.278 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1144.137252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.137252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.006397 (E_RNA) where: Base-Base interactions energy: -799.163 where: short stacking energy: -315.248 Base-Backbone interact. energy: -1.363 local terms energy: -352.480031 where: bonds (distance) C4'-P energy: -76.981 bonds (distance) P-C4' energy: -81.539 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: 8.869 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1010.656057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.656057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.376634 (E_RNA) where: Base-Base interactions energy: -741.464 where: short stacking energy: -288.127 Base-Backbone interact. energy: -0.892 local terms energy: -278.020707 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -69.315 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1148.763838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.763838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.659471 (E_RNA) where: Base-Base interactions energy: -845.392 where: short stacking energy: -312.621 Base-Backbone interact. energy: -0.921 local terms energy: -316.346267 where: bonds (distance) C4'-P energy: -69.596 bonds (distance) P-C4' energy: -64.624 flat angles C4'-P-C4' energy: -74.678 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -70.389 Dist. restrs. and SS energy: 13.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -989.403452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.403452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.509338 (E_RNA) where: Base-Base interactions energy: -714.660 where: short stacking energy: -269.951 Base-Backbone interact. energy: 2.949 local terms energy: -287.797387 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -949.724706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.724706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.240384 (E_RNA) where: Base-Base interactions energy: -695.924 where: short stacking energy: -259.398 Base-Backbone interact. energy: -1.490 local terms energy: -272.826592 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 20.516 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -857.714413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.714413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.604454 (E_RNA) where: Base-Base interactions energy: -619.121 where: short stacking energy: -233.228 Base-Backbone interact. energy: 0.093 local terms energy: -260.577120 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 21.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1229.039526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.039526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.770135 (E_RNA) where: Base-Base interactions energy: -850.138 where: short stacking energy: -335.977 Base-Backbone interact. energy: -1.588 local terms energy: -384.044394 where: bonds (distance) C4'-P energy: -82.717 bonds (distance) P-C4' energy: -86.618 flat angles C4'-P-C4' energy: -79.524 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -84.773 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1255.237035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.237035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.362055 (E_RNA) where: Base-Base interactions energy: -872.441 where: short stacking energy: -315.905 Base-Backbone interact. energy: -0.797 local terms energy: -386.124265 where: bonds (distance) C4'-P energy: -75.549 bonds (distance) P-C4' energy: -74.271 flat angles C4'-P-C4' energy: -79.111 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -96.996 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1083.165828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.165828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.811213 (E_RNA) where: Base-Base interactions energy: -777.020 where: short stacking energy: -282.654 Base-Backbone interact. energy: 1.269 local terms energy: -337.060114 where: bonds (distance) C4'-P energy: -74.810 bonds (distance) P-C4' energy: -78.577 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: 29.645 (S_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: 5 Temperature: 1.050000 Total energy: -1156.439958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.439958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.518173 (E_RNA) where: Base-Base interactions energy: -838.515 where: short stacking energy: -315.773 Base-Backbone interact. energy: 2.037 local terms energy: -342.039660 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -71.182 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -56.247 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 22.078 (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: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1182.118453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.118453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.277113 (E_RNA) where: Base-Base interactions energy: -838.183 where: short stacking energy: -350.315 Base-Backbone interact. energy: -1.539 local terms energy: -359.555498 where: bonds (distance) C4'-P energy: -70.836 bonds (distance) P-C4' energy: -76.252 flat angles C4'-P-C4' energy: -78.882 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -91.091 Dist. restrs. and SS energy: 17.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1239.106132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.106132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.714662 (E_RNA) where: Base-Base interactions energy: -890.970 where: short stacking energy: -352.043 Base-Backbone interact. energy: 0.183 local terms energy: -358.926711 where: bonds (distance) C4'-P energy: -64.003 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -77.027 flat angles P-C4'-P energy: -56.421 tors. eta vs tors. theta energy: -85.051 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1012.366534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.366534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.631651 (E_RNA) where: Base-Base interactions energy: -707.339 where: short stacking energy: -297.317 Base-Backbone interact. energy: -0.988 local terms energy: -322.032824 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -70.590 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 17.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1115.111582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.111582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.832705 (E_RNA) where: Base-Base interactions energy: -810.227 where: short stacking energy: -311.302 Base-Backbone interact. energy: 1.662 local terms energy: -319.268410 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: 12.721 (S_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: 5 Temperature: 1.300000 Total energy: -1032.501522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.501522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.921100 (E_RNA) where: Base-Base interactions energy: -772.158 where: short stacking energy: -285.698 Base-Backbone interact. energy: -2.033 local terms energy: -270.729517 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -73.649 flat angles C4'-P-C4' energy: -68.994 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 12.420 (S_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: 5 Temperature: 1.350000 Total energy: -929.212940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.212940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.202369 (E_RNA) where: Base-Base interactions energy: -672.385 where: short stacking energy: -243.221 Base-Backbone interact. energy: -1.169 local terms energy: -266.648540 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1276.901297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.901297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.139158 (E_RNA) where: Base-Base interactions energy: -890.670 where: short stacking energy: -322.449 Base-Backbone interact. energy: -0.858 local terms energy: -390.611078 where: bonds (distance) C4'-P energy: -77.858 bonds (distance) P-C4' energy: -85.320 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -64.823 tors. eta vs tors. theta energy: -83.899 Dist. restrs. and SS energy: 5.238 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1210.478574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.478574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.388224 (E_RNA) where: Base-Base interactions energy: -870.762 where: short stacking energy: -326.332 Base-Backbone interact. energy: 0.381 local terms energy: -357.006810 where: bonds (distance) C4'-P energy: -66.706 bonds (distance) P-C4' energy: -74.980 flat angles C4'-P-C4' energy: -91.121 flat angles P-C4'-P energy: -48.937 tors. eta vs tors. theta energy: -75.264 Dist. restrs. and SS energy: 16.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1213.422481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.422481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.102624 (E_RNA) where: Base-Base interactions energy: -873.675 where: short stacking energy: -344.801 Base-Backbone interact. energy: 3.675 local terms energy: -369.102006 where: bonds (distance) C4'-P energy: -76.828 bonds (distance) P-C4' energy: -79.783 flat angles C4'-P-C4' energy: -79.220 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -84.585 Dist. restrs. and SS energy: 25.680 (S_DIST_RNA) chem. 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: -1109.171035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.171035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.128837 (E_RNA) where: Base-Base interactions energy: -794.386 where: short stacking energy: -314.432 Base-Backbone interact. energy: -2.532 local terms energy: -341.210751 where: bonds (distance) C4'-P energy: -84.159 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -72.658 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -78.885 Dist. restrs. and SS energy: 28.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1265.549239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.549239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.169976 (E_RNA) where: Base-Base interactions energy: -887.929 where: short stacking energy: -363.717 Base-Backbone interact. energy: -1.994 local terms energy: -388.246900 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -77.806 flat angles C4'-P-C4' energy: -88.335 flat angles P-C4'-P energy: -57.177 tors. eta vs tors. theta energy: -94.412 Dist. restrs. and SS energy: 12.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1118.241442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.241442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.789188 (E_RNA) where: Base-Base interactions energy: -813.436 where: short stacking energy: -300.813 Base-Backbone interact. energy: 0.147 local terms energy: -320.500915 where: bonds (distance) C4'-P energy: -65.854 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 15.548 (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: 6 Temperature: 1.200000 Total energy: -1162.015379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.015379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.300069 (E_RNA) where: Base-Base interactions energy: -835.140 where: short stacking energy: -319.457 Base-Backbone interact. energy: 2.469 local terms energy: -339.087274 where: bonds (distance) C4'-P energy: -77.327 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -83.406 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1063.744790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.744790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.415450 (E_RNA) where: Base-Base interactions energy: -767.054 where: short stacking energy: -283.940 Base-Backbone interact. energy: 2.818 local terms energy: -307.179379 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1130.861271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.861271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.394619 (E_RNA) where: Base-Base interactions energy: -812.375 where: short stacking energy: -307.539 Base-Backbone interact. energy: -1.820 local terms energy: -323.200529 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -63.513 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -83.245 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -965.767909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.767909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.422806 (E_RNA) where: Base-Base interactions energy: -679.709 where: short stacking energy: -243.851 Base-Backbone interact. energy: -1.371 local terms energy: -297.342793 where: bonds (distance) C4'-P energy: -66.687 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -59.561 Dist. restrs. and SS energy: 12.655 (S_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: -1299.467636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.467636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.930850 (E_RNA) where: Base-Base interactions energy: -911.689 where: short stacking energy: -360.890 Base-Backbone interact. energy: 2.656 local terms energy: -396.897157 where: bonds (distance) C4'-P energy: -84.775 bonds (distance) P-C4' energy: -81.029 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -58.749 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1256.272878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.272878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.077877 (E_RNA) where: Base-Base interactions energy: -906.069 where: short stacking energy: -358.016 Base-Backbone interact. energy: -0.117 local terms energy: -374.892511 where: bonds (distance) C4'-P energy: -66.209 bonds (distance) P-C4' energy: -72.427 flat angles C4'-P-C4' energy: -87.192 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -92.933 Dist. restrs. and SS energy: 24.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1238.389535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.389535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.410923 (E_RNA) where: Base-Base interactions energy: -906.035 where: short stacking energy: -331.111 Base-Backbone interact. energy: -0.034 local terms energy: -342.341867 where: bonds (distance) C4'-P energy: -74.781 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -81.103 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1308.554852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.554852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.265434 (E_RNA) where: Base-Base interactions energy: -945.284 where: short stacking energy: -392.893 Base-Backbone interact. energy: 0.666 local terms energy: -377.647951 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -83.560 flat angles C4'-P-C4' energy: -83.471 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -97.918 Dist. restrs. and SS energy: 13.711 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1121.569466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.569466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.605682 (E_RNA) where: Base-Base interactions energy: -788.691 where: short stacking energy: -303.252 Base-Backbone interact. energy: 1.339 local terms energy: -361.254128 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -85.207 flat angles C4'-P-C4' energy: -84.226 flat angles P-C4'-P energy: -56.014 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 27.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1152.157536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.157536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.680554 (E_RNA) where: Base-Base interactions energy: -812.611 where: short stacking energy: -306.627 Base-Backbone interact. energy: 3.177 local terms energy: -354.297029 where: bonds (distance) C4'-P energy: -68.261 bonds (distance) P-C4' energy: -85.610 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -83.528 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1149.705126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.705126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.362007 (E_RNA) where: Base-Base interactions energy: -849.346 where: short stacking energy: -340.879 Base-Backbone interact. energy: -0.887 local terms energy: -313.129036 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -75.558 Dist. restrs. and SS energy: 13.657 (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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1201.580226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.580226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.844153 (E_RNA) where: Base-Base interactions energy: -872.441 where: short stacking energy: -336.717 Base-Backbone interact. energy: -2.672 local terms energy: -334.731818 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -87.046 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1106.390218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.390218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.583513 (E_RNA) where: Base-Base interactions energy: -791.644 where: short stacking energy: -300.041 Base-Backbone interact. energy: 1.692 local terms energy: -328.364455 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -65.557 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -83.094 Dist. restrs. and SS energy: 11.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1053.046735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.046735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.491844 (E_RNA) where: Base-Base interactions energy: -756.721 where: short stacking energy: -278.376 Base-Backbone interact. energy: -1.402 local terms energy: -299.369080 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -71.084 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1300.664438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.664438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.027639 (E_RNA) where: Base-Base interactions energy: -935.600 where: short stacking energy: -389.085 Base-Backbone interact. energy: -0.680 local terms energy: -377.971034 where: bonds (distance) C4'-P energy: -68.525 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -84.022 flat angles P-C4'-P energy: -62.303 tors. eta vs tors. theta energy: -96.276 Dist. restrs. and SS energy: 13.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1336.246147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.246147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.641638 (E_RNA) where: Base-Base interactions energy: -964.190 where: short stacking energy: -344.335 Base-Backbone interact. energy: 7.171 local terms energy: -400.623286 where: bonds (distance) C4'-P energy: -80.371 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -85.368 flat angles P-C4'-P energy: -57.849 tors. eta vs tors. theta energy: -96.909 Dist. restrs. and SS energy: 21.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1337.976068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.976068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.417007 (E_RNA) where: Base-Base interactions energy: -952.578 where: short stacking energy: -385.477 Base-Backbone interact. energy: -1.263 local terms energy: -396.575913 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -89.492 flat angles C4'-P-C4' energy: -86.578 flat angles P-C4'-P energy: -50.073 tors. eta vs tors. theta energy: -99.792 Dist. restrs. and SS energy: 12.441 (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: 8 Temperature: 1.050000 Total energy: -1256.830503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.830503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.313523 (E_RNA) where: Base-Base interactions energy: -901.699 where: short stacking energy: -336.637 Base-Backbone interact. energy: -1.672 local terms energy: -367.942310 where: bonds (distance) C4'-P energy: -74.516 bonds (distance) P-C4' energy: -87.987 flat angles C4'-P-C4' energy: -77.842 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -83.835 Dist. restrs. and SS energy: 14.483 (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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1204.410814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.410814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.435283 (E_RNA) where: Base-Base interactions energy: -865.065 where: short stacking energy: -338.643 Base-Backbone interact. energy: -0.575 local terms energy: -345.795885 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -82.820 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -92.525 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1143.135686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.135686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.334052 (E_RNA) where: Base-Base interactions energy: -823.596 where: short stacking energy: -315.573 Base-Backbone interact. energy: -0.830 local terms energy: -339.907861 where: bonds (distance) C4'-P energy: -80.207 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -74.150 Dist. restrs. and SS energy: 21.198 (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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1222.024051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.024051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.254779 (E_RNA) where: Base-Base interactions energy: -884.369 where: short stacking energy: -361.178 Base-Backbone interact. energy: -2.521 local terms energy: -350.429942 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -104.442 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1135.297311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.297311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.465333 (E_RNA) where: Base-Base interactions energy: -807.206 where: short stacking energy: -320.789 Base-Backbone interact. energy: -0.841 local terms energy: -332.418207 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -67.583 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -76.036 Dist. restrs. and SS energy: 5.168 (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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1109.246891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.246891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.924534 (E_RNA) where: Base-Base interactions energy: -790.959 where: short stacking energy: -322.464 Base-Backbone interact. energy: -0.721 local terms energy: -325.244180 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -82.973 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1016.148497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.148497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.574789 (E_RNA) where: Base-Base interactions energy: -715.680 where: short stacking energy: -275.228 Base-Backbone interact. energy: -0.662 local terms energy: -325.233101 where: bonds (distance) C4'-P energy: -63.663 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 25.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1350.526038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.884850 (E_RNA) where: Base-Base interactions energy: -942.986 where: short stacking energy: -369.234 Base-Backbone interact. energy: -1.652 local terms energy: -409.246808 where: bonds (distance) C4'-P energy: -81.152 bonds (distance) P-C4' energy: -86.375 flat angles C4'-P-C4' energy: -90.745 flat angles P-C4'-P energy: -58.367 tors. eta vs tors. theta energy: -92.607 Dist. restrs. and SS energy: 3.359 (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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1402.010549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.010549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.918934 (E_RNA) where: Base-Base interactions energy: -1009.702 where: short stacking energy: -392.454 Base-Backbone interact. energy: -1.277 local terms energy: -399.939385 where: bonds (distance) C4'-P energy: -74.489 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -103.873 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1290.435324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.435324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.553981 (E_RNA) where: Base-Base interactions energy: -922.571 where: short stacking energy: -342.401 Base-Backbone interact. energy: -1.838 local terms energy: -386.144061 where: bonds (distance) C4'-P energy: -74.192 bonds (distance) P-C4' energy: -84.859 flat angles C4'-P-C4' energy: -89.781 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -82.039 Dist. restrs. and SS energy: 20.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1256.040254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.040254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.070506 (E_RNA) where: Base-Base interactions energy: -893.030 where: short stacking energy: -353.845 Base-Backbone interact. energy: 0.268 local terms energy: -373.308893 where: bonds (distance) C4'-P energy: -69.259 bonds (distance) P-C4' energy: -75.964 flat angles C4'-P-C4' energy: -77.701 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -98.169 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1231.516604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.516604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.420030 (E_RNA) where: Base-Base interactions energy: -897.637 where: short stacking energy: -361.000 Base-Backbone interact. energy: 1.080 local terms energy: -343.863336 where: bonds (distance) C4'-P energy: -63.492 bonds (distance) P-C4' energy: -71.683 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -94.659 Dist. restrs. and SS energy: 8.903 (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: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1310.855714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.855714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.449210 (E_RNA) where: Base-Base interactions energy: -917.814 where: short stacking energy: -387.500 Base-Backbone interact. energy: -0.712 local terms energy: -400.089270 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -91.618 flat angles P-C4'-P energy: -65.930 tors. eta vs tors. theta energy: -112.443 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1130.910419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.910419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.733714 (E_RNA) where: Base-Base interactions energy: -809.575 where: short stacking energy: -334.084 Base-Backbone interact. energy: -3.369 local terms energy: -339.790116 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -76.634 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -89.144 Dist. restrs. and SS energy: 21.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1181.569013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.569013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.229658 (E_RNA) where: Base-Base interactions energy: -865.672 where: short stacking energy: -338.040 Base-Backbone interact. energy: 3.226 local terms energy: -328.783794 where: bonds (distance) C4'-P energy: -61.233 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -75.437 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -87.455 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1142.659255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.659255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.843021 (E_RNA) where: Base-Base interactions energy: -847.145 where: short stacking energy: -319.709 Base-Backbone interact. energy: -1.742 local terms energy: -302.955800 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -68.912 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 9.184 (S_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: 9 Temperature: 1.350000 Total energy: -1046.356336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.356336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.050137 (E_RNA) where: Base-Base interactions energy: -732.913 where: short stacking energy: -290.558 Base-Backbone interact. energy: -1.500 local terms energy: -327.359355 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -82.200 Dist. restrs. and SS energy: 14.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1435.155542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.155542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.844412 (E_RNA) where: Base-Base interactions energy: -1039.554 where: short stacking energy: -401.096 Base-Backbone interact. energy: 0.634 local terms energy: -406.924527 where: bonds (distance) C4'-P energy: -80.202 bonds (distance) P-C4' energy: -73.135 flat angles C4'-P-C4' energy: -85.396 flat angles P-C4'-P energy: -59.124 tors. eta vs tors. theta energy: -109.067 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1329.797641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.797641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.151973 (E_RNA) where: Base-Base interactions energy: -963.169 where: short stacking energy: -372.131 Base-Backbone interact. energy: -1.437 local terms energy: -372.546016 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -73.316 flat angles C4'-P-C4' energy: -90.022 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -87.022 Dist. restrs. and SS energy: 7.354 (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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1305.091416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.091416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.629701 (E_RNA) where: Base-Base interactions energy: -939.336 where: short stacking energy: -357.820 Base-Backbone interact. energy: -1.776 local terms energy: -372.518090 where: bonds (distance) C4'-P energy: -80.858 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -77.441 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -91.674 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1265.997915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.997915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.559080 (E_RNA) where: Base-Base interactions energy: -907.642 where: short stacking energy: -344.591 Base-Backbone interact. energy: 6.265 local terms energy: -383.182180 where: bonds (distance) C4'-P energy: -82.690 bonds (distance) P-C4' energy: -77.002 flat angles C4'-P-C4' energy: -77.943 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -98.156 Dist. restrs. and SS energy: 18.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1346.921381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.921381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.149960 (E_RNA) where: Base-Base interactions energy: -960.908 where: short stacking energy: -375.846 Base-Backbone interact. energy: -1.060 local terms energy: -393.261200 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -82.643 flat angles C4'-P-C4' energy: -86.060 flat angles P-C4'-P energy: -68.068 tors. eta vs tors. theta energy: -102.374 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1282.892073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.892073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.143356 (E_RNA) where: Base-Base interactions energy: -925.007 where: short stacking energy: -358.622 Base-Backbone interact. energy: 0.691 local terms energy: -369.827335 where: bonds (distance) C4'-P energy: -68.662 bonds (distance) P-C4' energy: -63.354 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -105.901 Dist. restrs. and SS energy: 11.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1222.406971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.406971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.098649 (E_RNA) where: Base-Base interactions energy: -888.603 where: short stacking energy: -353.912 Base-Backbone interact. energy: -2.406 local terms energy: -342.089580 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -69.755 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -92.897 Dist. restrs. and SS energy: 10.692 (S_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: -1115.530697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.530697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.521044 (E_RNA) where: Base-Base interactions energy: -803.173 where: short stacking energy: -313.811 Base-Backbone interact. energy: -1.109 local terms energy: -336.239345 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -80.969 flat angles C4'-P-C4' energy: -75.909 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -82.230 Dist. restrs. and SS energy: 24.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1176.330059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.330059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.317703 (E_RNA) where: Base-Base interactions energy: -860.684 where: short stacking energy: -335.196 Base-Backbone interact. energy: -0.604 local terms energy: -320.030043 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -72.066 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -89.294 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1077.213449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.213449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.047524 (E_RNA) where: Base-Base interactions energy: -779.209 where: short stacking energy: -322.371 Base-Backbone interact. energy: -0.948 local terms energy: -303.891403 where: bonds (distance) C4'-P energy: -67.727 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -80.844 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1480.402067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.402067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.445001 (E_RNA) where: Base-Base interactions energy: -1039.336 where: short stacking energy: -402.289 Base-Backbone interact. energy: -1.463 local terms energy: -449.646156 where: bonds (distance) C4'-P energy: -85.120 bonds (distance) P-C4' energy: -89.400 flat angles C4'-P-C4' energy: -92.018 flat angles P-C4'-P energy: -72.853 tors. eta vs tors. theta energy: -110.256 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1359.912318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.912318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.908373 (E_RNA) where: Base-Base interactions energy: -966.088 where: short stacking energy: -376.761 Base-Backbone interact. energy: -1.735 local terms energy: -400.085246 where: bonds (distance) C4'-P energy: -76.079 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -88.983 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -103.482 Dist. restrs. and SS energy: 7.996 (S_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: 11 Temperature: 1.000000 Total energy: -1332.802260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.802260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.032993 (E_RNA) where: Base-Base interactions energy: -938.746 where: short stacking energy: -367.862 Base-Backbone interact. energy: 0.889 local terms energy: -400.175319 where: bonds (distance) C4'-P energy: -80.132 bonds (distance) P-C4' energy: -86.712 flat angles C4'-P-C4' energy: -89.127 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -91.785 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1397.636130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.636130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.161964 (E_RNA) where: Base-Base interactions energy: -1003.714 where: short stacking energy: -418.834 Base-Backbone interact. energy: 0.645 local terms energy: -402.093179 where: bonds (distance) C4'-P energy: -82.885 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -80.193 flat angles P-C4'-P energy: -50.929 tors. eta vs tors. theta energy: -121.435 Dist. restrs. and SS energy: 7.526 (S_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: 11 Temperature: 1.100000 Total energy: -1198.500159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.500159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.731888 (E_RNA) where: Base-Base interactions energy: -847.298 where: short stacking energy: -330.129 Base-Backbone interact. energy: -2.676 local terms energy: -374.758407 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -80.604 flat angles P-C4'-P energy: -69.017 tors. eta vs tors. theta energy: -99.228 Dist. restrs. and SS energy: 26.232 (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: 11 Temperature: 1.150000 Total energy: -1277.149576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.149576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.346153 (E_RNA) where: Base-Base interactions energy: -920.462 where: short stacking energy: -362.142 Base-Backbone interact. energy: 1.210 local terms energy: -367.093765 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -75.540 flat angles C4'-P-C4' energy: -78.762 flat angles P-C4'-P energy: -54.138 tors. eta vs tors. theta energy: -91.888 Dist. restrs. and SS energy: 9.197 (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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1239.129008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.129008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.475149 (E_RNA) where: Base-Base interactions energy: -895.102 where: short stacking energy: -346.088 Base-Backbone interact. energy: -1.208 local terms energy: -348.165787 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -72.730 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -97.807 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1189.976389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.976389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.820731 (E_RNA) where: Base-Base interactions energy: -881.838 where: short stacking energy: -336.314 Base-Backbone interact. energy: -0.949 local terms energy: -314.034585 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -74.134 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -89.229 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1146.419193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.419193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.225733 (E_RNA) where: Base-Base interactions energy: -851.741 where: short stacking energy: -326.508 Base-Backbone interact. energy: -1.937 local terms energy: -310.547603 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -73.771 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -82.761 Dist. restrs. and SS energy: 17.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1125.895043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.895043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.993332 (E_RNA) where: Base-Base interactions energy: -837.273 where: short stacking energy: -312.780 Base-Backbone interact. energy: -1.235 local terms energy: -295.485096 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -79.951 Dist. restrs. and SS energy: 8.098 (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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1474.385526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.385526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.071418 (E_RNA) where: Base-Base interactions energy: -1051.194 where: short stacking energy: -424.060 Base-Backbone interact. energy: 1.343 local terms energy: -434.219806 where: bonds (distance) C4'-P energy: -83.739 bonds (distance) P-C4' energy: -88.517 flat angles C4'-P-C4' energy: -97.483 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -112.160 Dist. restrs. and SS energy: 9.686 (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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1340.386654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.386654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.857710 (E_RNA) where: Base-Base interactions energy: -965.472 where: short stacking energy: -407.142 Base-Backbone interact. energy: 2.217 local terms energy: -386.602596 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -78.993 flat angles C4'-P-C4' energy: -84.756 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -104.097 Dist. restrs. and SS energy: 9.471 (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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1432.486688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.486688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.224247 (E_RNA) where: Base-Base interactions energy: -1022.981 where: short stacking energy: -427.421 Base-Backbone interact. energy: -2.267 local terms energy: -412.977094 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -93.481 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -124.464 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1311.698573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.698573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.623040 (E_RNA) where: Base-Base interactions energy: -955.538 where: short stacking energy: -384.321 Base-Backbone interact. energy: 4.279 local terms energy: -366.364575 where: bonds (distance) C4'-P energy: -73.089 bonds (distance) P-C4' energy: -79.601 flat angles C4'-P-C4' energy: -82.372 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1317.117638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.117638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.354556 (E_RNA) where: Base-Base interactions energy: -957.767 where: short stacking energy: -362.278 Base-Backbone interact. energy: -3.659 local terms energy: -361.928550 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -71.825 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1148.699466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.699466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.825761 (E_RNA) where: Base-Base interactions energy: -832.178 where: short stacking energy: -312.630 Base-Backbone interact. energy: -0.152 local terms energy: -342.495754 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -70.277 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -84.535 Dist. restrs. and SS energy: 26.126 (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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1245.592603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.970623 (E_RNA) where: Base-Base interactions energy: -897.353 where: short stacking energy: -362.830 Base-Backbone interact. energy: 5.047 local terms energy: -357.664603 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -76.012 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -93.471 Dist. restrs. and SS energy: 4.378 (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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1194.841329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.841329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.329222 (E_RNA) where: Base-Base interactions energy: -842.662 where: short stacking energy: -329.597 Base-Backbone interact. energy: -0.753 local terms energy: -361.914523 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -74.082 flat angles C4'-P-C4' energy: -86.002 flat angles P-C4'-P energy: -54.459 tors. eta vs tors. theta energy: -83.310 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1182.625914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.625914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.806971 (E_RNA) where: Base-Base interactions energy: -836.054 where: short stacking energy: -323.101 Base-Backbone interact. energy: 5.027 local terms energy: -357.780617 where: bonds (distance) C4'-P energy: -84.305 bonds (distance) P-C4' energy: -68.581 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1085.622672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.622672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.601725 (E_RNA) where: Base-Base interactions energy: -792.091 where: short stacking energy: -315.972 Base-Backbone interact. energy: -1.351 local terms energy: -314.159447 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -82.791 Dist. restrs. and SS energy: 21.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1493.729779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.729779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.238630 (E_RNA) where: Base-Base interactions energy: -1063.891 where: short stacking energy: -429.435 Base-Backbone interact. energy: 3.242 local terms energy: -442.589239 where: bonds (distance) C4'-P energy: -87.219 bonds (distance) P-C4' energy: -83.677 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -62.425 tors. eta vs tors. theta energy: -112.897 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1474.995279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.995279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.355138 (E_RNA) where: Base-Base interactions energy: -1047.264 where: short stacking energy: -445.401 Base-Backbone interact. energy: -1.286 local terms energy: -432.805474 where: bonds (distance) C4'-P energy: -84.641 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -91.738 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -117.811 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1300.366446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.366446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.745933 (E_RNA) where: Base-Base interactions energy: -904.561 where: short stacking energy: -365.522 Base-Backbone interact. energy: -0.103 local terms energy: -401.082136 where: bonds (distance) C4'-P energy: -80.295 bonds (distance) P-C4' energy: -70.268 flat angles C4'-P-C4' energy: -94.665 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -97.938 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1379.034984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.034984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.529469 (E_RNA) where: Base-Base interactions energy: -1004.770 where: short stacking energy: -388.421 Base-Backbone interact. energy: -1.984 local terms energy: -379.775924 where: bonds (distance) C4'-P energy: -73.745 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -80.664 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: -105.010 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1271.921724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.921724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.613613 (E_RNA) where: Base-Base interactions energy: -920.148 where: short stacking energy: -341.022 Base-Backbone interact. energy: -1.767 local terms energy: -358.698706 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -77.570 flat angles C4'-P-C4' energy: -79.752 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -95.217 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1268.190590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.190590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.935589 (E_RNA) where: Base-Base interactions energy: -915.446 where: short stacking energy: -379.678 Base-Backbone interact. energy: -0.103 local terms energy: -367.386148 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -84.230 flat angles P-C4'-P energy: -50.564 tors. eta vs tors. theta energy: -103.528 Dist. restrs. and SS energy: 14.745 (S_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: 13 Temperature: 1.200000 Total energy: -1105.092007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.092007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.704308 (E_RNA) where: Base-Base interactions energy: -807.655 where: short stacking energy: -319.010 Base-Backbone interact. energy: -0.792 local terms energy: -326.256737 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -68.504 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: 29.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1184.366059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.366059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.483758 (E_RNA) where: Base-Base interactions energy: -850.474 where: short stacking energy: -325.789 Base-Backbone interact. energy: -0.252 local terms energy: -346.758390 where: bonds (distance) C4'-P energy: -57.662 bonds (distance) P-C4' energy: -73.096 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -83.874 Dist. restrs. and SS energy: 13.118 (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: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1172.578084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.578084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.117129 (E_RNA) where: Base-Base interactions energy: -826.748 where: short stacking energy: -338.130 Base-Backbone interact. energy: -1.571 local terms energy: -355.798261 where: bonds (distance) C4'-P energy: -75.992 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -92.593 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1098.152569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.152569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.211537 (E_RNA) where: Base-Base interactions energy: -816.915 where: short stacking energy: -329.256 Base-Backbone interact. energy: -0.972 local terms energy: -308.324389 where: bonds (distance) C4'-P energy: -76.959 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -81.116 Dist. restrs. and SS energy: 28.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1467.468502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.468502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.687499 (E_RNA) where: Base-Base interactions energy: -1046.835 where: short stacking energy: -425.207 Base-Backbone interact. energy: -1.678 local terms energy: -429.174952 where: bonds (distance) C4'-P energy: -84.872 bonds (distance) P-C4' energy: -79.894 flat angles C4'-P-C4' energy: -88.534 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -115.714 Dist. restrs. and SS energy: 10.219 (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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1444.470225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.470225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.207649 (E_RNA) where: Base-Base interactions energy: -1023.150 where: short stacking energy: -432.063 Base-Backbone interact. energy: -1.248 local terms energy: -427.239288 where: bonds (distance) C4'-P energy: -66.010 bonds (distance) P-C4' energy: -81.871 flat angles C4'-P-C4' energy: -92.684 flat angles P-C4'-P energy: -66.623 tors. eta vs tors. theta energy: -120.051 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1344.118999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.118999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.377090 (E_RNA) where: Base-Base interactions energy: -957.600 where: short stacking energy: -372.325 Base-Backbone interact. energy: 0.277 local terms energy: -391.054860 where: bonds (distance) C4'-P energy: -74.176 bonds (distance) P-C4' energy: -82.200 flat angles C4'-P-C4' energy: -85.487 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -100.868 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1369.402651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.402651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.553191 (E_RNA) where: Base-Base interactions energy: -978.582 where: short stacking energy: -401.619 Base-Backbone interact. energy: 1.780 local terms energy: -401.750793 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -73.510 flat angles C4'-P-C4' energy: -94.039 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -114.898 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1274.900022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.900022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.291333 (E_RNA) where: Base-Base interactions energy: -882.585 where: short stacking energy: -379.961 Base-Backbone interact. energy: -1.643 local terms energy: -399.062985 where: bonds (distance) C4'-P energy: -65.283 bonds (distance) P-C4' energy: -76.365 flat angles C4'-P-C4' energy: -85.878 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -115.825 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1269.044225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.044225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.537357 (E_RNA) where: Base-Base interactions energy: -908.809 where: short stacking energy: -377.585 Base-Backbone interact. energy: -3.028 local terms energy: -366.701083 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -83.170 flat angles C4'-P-C4' energy: -72.672 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -98.276 Dist. restrs. and SS energy: 9.493 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1298.661828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.661828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.583851 (E_RNA) where: Base-Base interactions energy: -927.158 where: short stacking energy: -392.112 Base-Backbone interact. energy: 1.436 local terms energy: -380.861256 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -79.305 flat angles P-C4'-P energy: -59.637 tors. eta vs tors. theta energy: -110.026 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1070.170190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.170190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.043329 (E_RNA) where: Base-Base interactions energy: -776.935 where: short stacking energy: -285.136 Base-Backbone interact. energy: 6.273 local terms energy: -326.087477 where: bonds (distance) C4'-P energy: -65.478 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -76.551 Dist. restrs. and SS energy: 24.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1157.566597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.566597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.787561 (E_RNA) where: Base-Base interactions energy: -832.166 where: short stacking energy: -330.996 Base-Backbone interact. energy: 2.471 local terms energy: -340.092623 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -60.895 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: 12.221 (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: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1097.281847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.281847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.014702 (E_RNA) where: Base-Base interactions energy: -805.646 where: short stacking energy: -312.389 Base-Backbone interact. energy: 1.664 local terms energy: -316.032197 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -93.852 Dist. restrs. and SS energy: 22.733 (S_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: -1493.365869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.365869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.478270 (E_RNA) where: Base-Base interactions energy: -1068.187 where: short stacking energy: -417.380 Base-Backbone interact. energy: -2.059 local terms energy: -434.232790 where: bonds (distance) C4'-P energy: -76.237 bonds (distance) P-C4' energy: -84.124 flat angles C4'-P-C4' energy: -90.453 flat angles P-C4'-P energy: -72.363 tors. eta vs tors. theta energy: -111.056 Dist. restrs. and SS energy: 11.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1472.918029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.918029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.393058 (E_RNA) where: Base-Base interactions energy: -1034.184 where: short stacking energy: -450.540 Base-Backbone interact. energy: -1.188 local terms energy: -443.020930 where: bonds (distance) C4'-P energy: -87.742 bonds (distance) P-C4' energy: -70.725 flat angles C4'-P-C4' energy: -93.712 flat angles P-C4'-P energy: -67.017 tors. eta vs tors. theta energy: -123.825 Dist. restrs. and SS energy: 5.475 (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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1308.371959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.371959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.830863 (E_RNA) where: Base-Base interactions energy: -936.171 where: short stacking energy: -364.127 Base-Backbone interact. energy: -1.370 local terms energy: -372.289721 where: bonds (distance) C4'-P energy: -76.027 bonds (distance) P-C4' energy: -68.795 flat angles C4'-P-C4' energy: -85.389 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -94.905 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1381.017473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.017473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.811868 (E_RNA) where: Base-Base interactions energy: -976.327 where: short stacking energy: -403.601 Base-Backbone interact. energy: -0.555 local terms energy: -411.929784 where: bonds (distance) C4'-P energy: -77.967 bonds (distance) P-C4' energy: -83.322 flat angles C4'-P-C4' energy: -79.768 flat angles P-C4'-P energy: -62.533 tors. eta vs tors. theta energy: -108.339 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1286.322209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.322209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.460482 (E_RNA) where: Base-Base interactions energy: -907.542 where: short stacking energy: -362.021 Base-Backbone interact. energy: -1.224 local terms energy: -385.693879 where: bonds (distance) C4'-P energy: -80.591 bonds (distance) P-C4' energy: -79.916 flat angles C4'-P-C4' energy: -90.193 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -92.109 Dist. restrs. and SS energy: 8.138 (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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1332.714529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.714529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.306153 (E_RNA) where: Base-Base interactions energy: -968.997 where: short stacking energy: -373.600 Base-Backbone interact. energy: 0.101 local terms energy: -365.410240 where: bonds (distance) C4'-P energy: -65.061 bonds (distance) P-C4' energy: -71.886 flat angles C4'-P-C4' energy: -83.280 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -99.548 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1235.961007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.961007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.791902 (E_RNA) where: Base-Base interactions energy: -865.498 where: short stacking energy: -350.631 Base-Backbone interact. energy: -1.444 local terms energy: -376.850256 where: bonds (distance) C4'-P energy: -70.221 bonds (distance) P-C4' energy: -68.675 flat angles C4'-P-C4' energy: -89.244 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -100.153 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1189.289406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.289406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.023547 (E_RNA) where: Base-Base interactions energy: -859.136 where: short stacking energy: -351.457 Base-Backbone interact. energy: -0.624 local terms energy: -337.262882 where: bonds (distance) C4'-P energy: -67.407 bonds (distance) P-C4' energy: -70.811 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -90.212 Dist. restrs. and SS energy: 7.734 (S_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: -1072.360301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.360301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.641472 (E_RNA) where: Base-Base interactions energy: -799.043 where: short stacking energy: -311.839 Base-Backbone interact. energy: 4.480 local terms energy: -300.077916 where: bonds (distance) C4'-P energy: -71.343 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: 22.281 (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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1067.523179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.523179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.929190 (E_RNA) where: Base-Base interactions energy: -784.317 where: short stacking energy: -328.738 Base-Backbone interact. energy: -0.719 local terms energy: -309.893069 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -83.366 Dist. restrs. and SS energy: 27.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1479.186203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.186203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.002584 (E_RNA) where: Base-Base interactions energy: -1049.639 where: short stacking energy: -416.184 Base-Backbone interact. energy: -0.368 local terms energy: -439.995504 where: bonds (distance) C4'-P energy: -89.834 bonds (distance) P-C4' energy: -81.462 flat angles C4'-P-C4' energy: -91.656 flat angles P-C4'-P energy: -63.302 tors. eta vs tors. theta energy: -113.742 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1451.243352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.243352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.514005 (E_RNA) where: Base-Base interactions energy: -1011.204 where: short stacking energy: -424.375 Base-Backbone interact. energy: -2.333 local terms energy: -445.255785 where: bonds (distance) C4'-P energy: -90.496 bonds (distance) P-C4' energy: -82.471 flat angles C4'-P-C4' energy: -86.274 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -119.116 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1412.274604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.274604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.354800 (E_RNA) where: Base-Base interactions energy: -1009.189 where: short stacking energy: -413.109 Base-Backbone interact. energy: -0.006 local terms energy: -409.159765 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -98.828 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -127.700 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1339.794508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.794508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.417790 (E_RNA) where: Base-Base interactions energy: -946.836 where: short stacking energy: -381.852 Base-Backbone interact. energy: -1.829 local terms energy: -398.752982 where: bonds (distance) C4'-P energy: -68.828 bonds (distance) P-C4' energy: -79.566 flat angles C4'-P-C4' energy: -83.230 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -109.777 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1358.431335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.431335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.457301 (E_RNA) where: Base-Base interactions energy: -980.103 where: short stacking energy: -398.172 Base-Backbone interact. energy: 4.949 local terms energy: -385.303827 where: bonds (distance) C4'-P energy: -66.742 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -83.147 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -107.084 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1267.601537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.601537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.375438 (E_RNA) where: Base-Base interactions energy: -902.036 where: short stacking energy: -378.702 Base-Backbone interact. energy: -2.061 local terms energy: -370.278943 where: bonds (distance) C4'-P energy: -62.660 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -87.267 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -105.382 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1236.337432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.337432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.364185 (E_RNA) where: Base-Base interactions energy: -873.475 where: short stacking energy: -364.958 Base-Backbone interact. energy: 3.141 local terms energy: -371.030150 where: bonds (distance) C4'-P energy: -71.281 bonds (distance) P-C4' energy: -73.026 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -93.355 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1237.162075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.162075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.892278 (E_RNA) where: Base-Base interactions energy: -896.011 where: short stacking energy: -345.169 Base-Backbone interact. energy: -2.120 local terms energy: -347.761385 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -73.957 flat angles C4'-P-C4' energy: -83.150 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -91.623 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1085.810192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.810192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.007461 (E_RNA) where: Base-Base interactions energy: -785.127 where: short stacking energy: -298.908 Base-Backbone interact. energy: -0.789 local terms energy: -326.091243 where: bonds (distance) C4'-P energy: -67.002 bonds (distance) P-C4' energy: -67.623 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -88.435 Dist. restrs. and SS energy: 26.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1089.905720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.905720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.377656 (E_RNA) where: Base-Base interactions energy: -786.049 where: short stacking energy: -334.319 Base-Backbone interact. energy: 0.271 local terms energy: -342.599459 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -69.935 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -91.051 Dist. restrs. and SS energy: 38.472 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1519.963285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.963285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.223709 (E_RNA) where: Base-Base interactions energy: -1088.655 where: short stacking energy: -447.079 Base-Backbone interact. energy: -0.516 local terms energy: -443.052704 where: bonds (distance) C4'-P energy: -87.254 bonds (distance) P-C4' energy: -80.581 flat angles C4'-P-C4' energy: -89.579 flat angles P-C4'-P energy: -67.963 tors. eta vs tors. theta energy: -117.676 Dist. restrs. and SS energy: 12.260 (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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1454.995052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.995052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.246643 (E_RNA) where: Base-Base interactions energy: -1043.752 where: short stacking energy: -435.544 Base-Backbone interact. energy: -2.632 local terms energy: -415.155347 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -77.198 flat angles C4'-P-C4' energy: -90.944 flat angles P-C4'-P energy: -51.088 tors. eta vs tors. theta energy: -119.634 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1428.403747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.403747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.264040 (E_RNA) where: Base-Base interactions energy: -1020.219 where: short stacking energy: -410.724 Base-Backbone interact. energy: -0.627 local terms energy: -414.418163 where: bonds (distance) C4'-P energy: -70.811 bonds (distance) P-C4' energy: -85.206 flat angles C4'-P-C4' energy: -94.566 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -111.820 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1397.370004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.370004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.346815 (E_RNA) where: Base-Base interactions energy: -1004.654 where: short stacking energy: -427.637 Base-Backbone interact. energy: 5.934 local terms energy: -401.627133 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -82.761 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -61.416 tors. eta vs tors. theta energy: -117.339 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1318.236326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.236326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.611511 (E_RNA) where: Base-Base interactions energy: -929.260 where: short stacking energy: -378.802 Base-Backbone interact. energy: 0.733 local terms energy: -392.084805 where: bonds (distance) C4'-P energy: -79.231 bonds (distance) P-C4' energy: -81.002 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -55.153 tors. eta vs tors. theta energy: -93.604 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1265.251340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.251340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.794696 (E_RNA) where: Base-Base interactions energy: -910.798 where: short stacking energy: -363.291 Base-Backbone interact. energy: -1.325 local terms energy: -359.671937 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -81.903 flat angles P-C4'-P energy: -55.306 tors. eta vs tors. theta energy: -93.159 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1227.808006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.808006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.396621 (E_RNA) where: Base-Base interactions energy: -871.860 where: short stacking energy: -348.530 Base-Backbone interact. energy: -0.239 local terms energy: -361.296833 where: bonds (distance) C4'-P energy: -80.842 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -75.305 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -94.278 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1255.182900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.182900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.319983 (E_RNA) where: Base-Base interactions energy: -921.283 where: short stacking energy: -364.255 Base-Backbone interact. energy: -0.489 local terms energy: -346.547898 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -87.764 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: 13.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1053.813287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.813287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.047736 (E_RNA) where: Base-Base interactions energy: -768.369 where: short stacking energy: -318.225 Base-Backbone interact. energy: 2.341 local terms energy: -321.020605 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: 33.234 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1123.653656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.653656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.141487 (E_RNA) where: Base-Base interactions energy: -813.533 where: short stacking energy: -312.809 Base-Backbone interact. energy: 1.965 local terms energy: -334.572693 where: bonds (distance) C4'-P energy: -63.731 bonds (distance) P-C4' energy: -77.719 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -73.017 Dist. restrs. and SS energy: 22.488 (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: 18 Temperature: 0.900000 Total energy: -1508.051454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.051454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.052792 (E_RNA) where: Base-Base interactions energy: -1076.599 where: short stacking energy: -419.430 Base-Backbone interact. energy: 0.081 local terms energy: -440.534591 where: bonds (distance) C4'-P energy: -78.685 bonds (distance) P-C4' energy: -87.006 flat angles C4'-P-C4' energy: -94.733 flat angles P-C4'-P energy: -64.114 tors. eta vs tors. theta energy: -115.997 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1478.439945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.439945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.028396 (E_RNA) where: Base-Base interactions energy: -1062.036 where: short stacking energy: -444.446 Base-Backbone interact. energy: 2.361 local terms energy: -424.352578 where: bonds (distance) C4'-P energy: -76.647 bonds (distance) P-C4' energy: -78.262 flat angles C4'-P-C4' energy: -86.119 flat angles P-C4'-P energy: -56.878 tors. eta vs tors. theta energy: -126.447 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1448.133868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.133868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.938445 (E_RNA) where: Base-Base interactions energy: -1019.837 where: short stacking energy: -428.412 Base-Backbone interact. energy: 2.901 local terms energy: -434.003212 where: bonds (distance) C4'-P energy: -75.521 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -88.118 flat angles P-C4'-P energy: -63.110 tors. eta vs tors. theta energy: -127.235 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1394.910283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.910283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.348510 (E_RNA) where: Base-Base interactions energy: -985.490 where: short stacking energy: -393.104 Base-Backbone interact. energy: -0.165 local terms energy: -413.693211 where: bonds (distance) C4'-P energy: -83.359 bonds (distance) P-C4' energy: -72.743 flat angles C4'-P-C4' energy: -86.322 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -110.883 Dist. restrs. and SS energy: 4.438 (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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1319.242123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.242123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.424125 (E_RNA) where: Base-Base interactions energy: -924.326 where: short stacking energy: -371.327 Base-Backbone interact. energy: -1.586 local terms energy: -401.511339 where: bonds (distance) C4'-P energy: -73.187 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -82.502 flat angles P-C4'-P energy: -64.257 tors. eta vs tors. theta energy: -101.517 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1300.110700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.110700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.160242 (E_RNA) where: Base-Base interactions energy: -936.678 where: short stacking energy: -379.412 Base-Backbone interact. energy: -0.649 local terms energy: -365.833728 where: bonds (distance) C4'-P energy: -66.496 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -77.475 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -109.215 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1310.303760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.303760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.946336 (E_RNA) where: Base-Base interactions energy: -934.528 where: short stacking energy: -377.553 Base-Backbone interact. energy: -1.368 local terms energy: -379.050485 where: bonds (distance) C4'-P energy: -76.796 bonds (distance) P-C4' energy: -65.457 flat angles C4'-P-C4' energy: -84.346 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -100.396 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1166.354435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.354435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.422162 (E_RNA) where: Base-Base interactions energy: -831.661 where: short stacking energy: -325.679 Base-Backbone interact. energy: -1.568 local terms energy: -337.193591 where: bonds (distance) C4'-P energy: -64.282 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -90.410 Dist. restrs. and SS energy: 4.068 (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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1090.840048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.840048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.198192 (E_RNA) where: Base-Base interactions energy: -809.928 where: short stacking energy: -310.714 Base-Backbone interact. energy: 2.363 local terms energy: -308.633046 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 25.358 (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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1007.355952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.355952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.486118 (E_RNA) where: Base-Base interactions energy: -745.190 where: short stacking energy: -281.457 Base-Backbone interact. energy: -3.247 local terms energy: -288.049172 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 29.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1511.053776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.053776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.993647 (E_RNA) where: Base-Base interactions energy: -1086.882 where: short stacking energy: -416.279 Base-Backbone interact. energy: -0.237 local terms energy: -434.874022 where: bonds (distance) C4'-P energy: -79.614 bonds (distance) P-C4' energy: -83.525 flat angles C4'-P-C4' energy: -90.858 flat angles P-C4'-P energy: -64.536 tors. eta vs tors. theta energy: -116.340 Dist. restrs. and SS energy: 10.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1473.620317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.620317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.268008 (E_RNA) where: Base-Base interactions energy: -1060.474 where: short stacking energy: -434.120 Base-Backbone interact. energy: -0.463 local terms energy: -417.331089 where: bonds (distance) C4'-P energy: -77.679 bonds (distance) P-C4' energy: -66.268 flat angles C4'-P-C4' energy: -87.326 flat angles P-C4'-P energy: -60.033 tors. eta vs tors. theta energy: -126.025 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1436.923676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.923676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.163929 (E_RNA) where: Base-Base interactions energy: -1026.337 where: short stacking energy: -428.347 Base-Backbone interact. energy: -2.019 local terms energy: -410.808480 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -82.848 flat angles C4'-P-C4' energy: -85.877 flat angles P-C4'-P energy: -65.532 tors. eta vs tors. theta energy: -112.912 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1392.613630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.613630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.900685 (E_RNA) where: Base-Base interactions energy: -1002.234 where: short stacking energy: -397.815 Base-Backbone interact. energy: -2.286 local terms energy: -395.380723 where: bonds (distance) C4'-P energy: -75.101 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -82.295 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -112.873 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1302.887502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.887502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.928162 (E_RNA) where: Base-Base interactions energy: -937.322 where: short stacking energy: -385.552 Base-Backbone interact. energy: -0.234 local terms energy: -375.372270 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -83.269 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -105.251 Dist. restrs. and SS energy: 10.041 (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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1343.888285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.888285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.765135 (E_RNA) where: Base-Base interactions energy: -947.537 where: short stacking energy: -375.067 Base-Backbone interact. energy: -1.062 local terms energy: -396.166363 where: bonds (distance) C4'-P energy: -81.120 bonds (distance) P-C4' energy: -73.588 flat angles C4'-P-C4' energy: -81.526 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -109.019 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1292.078098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.078098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.371503 (E_RNA) where: Base-Base interactions energy: -916.782 where: short stacking energy: -364.935 Base-Backbone interact. energy: -0.816 local terms energy: -375.772847 where: bonds (distance) C4'-P energy: -69.281 bonds (distance) P-C4' energy: -79.257 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -105.847 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1217.576269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.576269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.579014 (E_RNA) where: Base-Base interactions energy: -869.494 where: short stacking energy: -330.022 Base-Backbone interact. energy: -0.591 local terms energy: -352.493714 where: bonds (distance) C4'-P energy: -76.988 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -82.685 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1133.708251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.708251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.573177 (E_RNA) where: Base-Base interactions energy: -837.328 where: short stacking energy: -323.390 Base-Backbone interact. energy: -2.792 local terms energy: -310.452285 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -78.094 Dist. restrs. and SS energy: 16.865 (S_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: 19 Temperature: 1.350000 Total energy: -1062.447851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.447851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.256023 (E_RNA) where: Base-Base interactions energy: -762.806 where: short stacking energy: -296.218 Base-Backbone interact. energy: -1.795 local terms energy: -316.654632 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -50.226 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: 18.808 (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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1504.046722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.046722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.600662 (E_RNA) where: Base-Base interactions energy: -1091.121 where: short stacking energy: -436.749 Base-Backbone interact. energy: 0.005 local terms energy: -424.484520 where: bonds (distance) C4'-P energy: -75.225 bonds (distance) P-C4' energy: -79.807 flat angles C4'-P-C4' energy: -92.846 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -113.743 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1438.396454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.396454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.380809 (E_RNA) where: Base-Base interactions energy: -1025.079 where: short stacking energy: -424.261 Base-Backbone interact. energy: -0.142 local terms energy: -417.159193 where: bonds (distance) C4'-P energy: -74.308 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -90.534 flat angles P-C4'-P energy: -61.538 tors. eta vs tors. theta energy: -115.465 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1464.251135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.251135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.290880 (E_RNA) where: Base-Base interactions energy: -1028.777 where: short stacking energy: -427.385 Base-Backbone interact. energy: -1.633 local terms energy: -435.880110 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -87.741 flat angles C4'-P-C4' energy: -88.392 flat angles P-C4'-P energy: -66.730 tors. eta vs tors. theta energy: -118.233 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1407.139422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.139422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.549342 (E_RNA) where: Base-Base interactions energy: -997.713 where: short stacking energy: -396.375 Base-Backbone interact. energy: 0.307 local terms energy: -414.142504 where: bonds (distance) C4'-P energy: -83.803 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -87.891 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -113.897 Dist. restrs. and SS energy: 4.410 (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: 20 Temperature: 1.100000 Total energy: -1362.573132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.573132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.106461 (E_RNA) where: Base-Base interactions energy: -982.439 where: short stacking energy: -396.527 Base-Backbone interact. energy: 0.196 local terms energy: -382.863451 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -73.780 flat angles C4'-P-C4' energy: -94.963 flat angles P-C4'-P energy: -50.678 tors. eta vs tors. theta energy: -103.456 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1281.737869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.737869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.026652 (E_RNA) where: Base-Base interactions energy: -927.375 where: short stacking energy: -378.863 Base-Backbone interact. energy: 0.563 local terms energy: -360.214286 where: bonds (distance) C4'-P energy: -71.041 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -78.058 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -96.498 Dist. restrs. and SS energy: 5.289 (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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1276.604796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.604796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.618345 (E_RNA) where: Base-Base interactions energy: -905.379 where: short stacking energy: -359.431 Base-Backbone interact. energy: -0.770 local terms energy: -374.469519 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -81.764 flat angles C4'-P-C4' energy: -84.532 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -95.058 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1199.519852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.519852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.187002 (E_RNA) where: Base-Base interactions energy: -861.598 where: short stacking energy: -341.714 Base-Backbone interact. energy: -2.197 local terms energy: -344.391678 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -102.796 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1112.255447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.255447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.392266 (E_RNA) where: Base-Base interactions energy: -820.099 where: short stacking energy: -342.878 Base-Backbone interact. energy: -2.345 local terms energy: -305.948098 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -94.044 Dist. restrs. and SS energy: 16.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1063.338649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.338649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.118166 (E_RNA) where: Base-Base interactions energy: -762.024 where: short stacking energy: -312.663 Base-Backbone interact. energy: -1.237 local terms energy: -313.916051 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -50.769 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: 13.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1525.173452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.173452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.242947 (E_RNA) where: Base-Base interactions energy: -1092.301 where: short stacking energy: -436.147 Base-Backbone interact. energy: -1.413 local terms energy: -438.528665 where: bonds (distance) C4'-P energy: -81.249 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -96.643 flat angles P-C4'-P energy: -62.092 tors. eta vs tors. theta energy: -118.692 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1483.784816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.784816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.451639 (E_RNA) where: Base-Base interactions energy: -1047.746 where: short stacking energy: -452.659 Base-Backbone interact. energy: 0.232 local terms energy: -438.936822 where: bonds (distance) C4'-P energy: -74.436 bonds (distance) P-C4' energy: -85.322 flat angles C4'-P-C4' energy: -93.586 flat angles P-C4'-P energy: -62.600 tors. eta vs tors. theta energy: -122.993 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1443.211258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.211258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.123015 (E_RNA) where: Base-Base interactions energy: -1020.009 where: short stacking energy: -414.321 Base-Backbone interact. energy: -0.284 local terms energy: -423.829925 where: bonds (distance) C4'-P energy: -78.699 bonds (distance) P-C4' energy: -76.297 flat angles C4'-P-C4' energy: -92.210 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -124.040 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1414.930200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.930200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.158704 (E_RNA) where: Base-Base interactions energy: -1022.616 where: short stacking energy: -400.535 Base-Backbone interact. energy: -0.637 local terms energy: -393.905841 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -85.370 flat angles P-C4'-P energy: -59.845 tors. eta vs tors. theta energy: -102.189 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1397.857991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.857991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.446695 (E_RNA) where: Base-Base interactions energy: -988.076 where: short stacking energy: -405.785 Base-Backbone interact. energy: 0.473 local terms energy: -420.844427 where: bonds (distance) C4'-P energy: -79.079 bonds (distance) P-C4' energy: -80.655 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -117.438 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1298.782575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.782575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.888366 (E_RNA) where: Base-Base interactions energy: -934.751 where: short stacking energy: -378.827 Base-Backbone interact. energy: -1.118 local terms energy: -370.018616 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -71.304 flat angles C4'-P-C4' energy: -78.352 flat angles P-C4'-P energy: -55.725 tors. eta vs tors. theta energy: -100.137 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1287.978427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.978427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.246464 (E_RNA) where: Base-Base interactions energy: -921.933 where: short stacking energy: -366.853 Base-Backbone interact. energy: -0.575 local terms energy: -367.738616 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -69.952 flat angles C4'-P-C4' energy: -91.706 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -101.312 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1202.249446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.249446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.229189 (E_RNA) where: Base-Base interactions energy: -869.788 where: short stacking energy: -352.670 Base-Backbone interact. energy: 1.072 local terms energy: -343.512903 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -62.298 flat angles C4'-P-C4' energy: -78.810 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -100.010 Dist. restrs. and SS energy: 9.980 (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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1139.671365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.671365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.483048 (E_RNA) where: Base-Base interactions energy: -841.272 where: short stacking energy: -337.602 Base-Backbone interact. energy: -1.362 local terms energy: -307.849204 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -80.764 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -90.032 Dist. restrs. and SS energy: 10.812 (S_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: 21 Temperature: 1.350000 Total energy: -1067.474072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.474072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.819362 (E_RNA) where: Base-Base interactions energy: -772.914 where: short stacking energy: -296.346 Base-Backbone interact. energy: 1.581 local terms energy: -314.487040 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -63.409 flat angles C4'-P-C4' energy: -80.620 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -86.279 Dist. restrs. and SS energy: 18.345 (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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1546.365941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.365941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.166800 (E_RNA) where: Base-Base interactions energy: -1111.480 where: short stacking energy: -431.410 Base-Backbone interact. energy: 0.186 local terms energy: -439.873007 where: bonds (distance) C4'-P energy: -84.364 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -92.445 flat angles P-C4'-P energy: -72.714 tors. eta vs tors. theta energy: -119.311 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1462.371549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.371549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.331681 (E_RNA) where: Base-Base interactions energy: -1035.435 where: short stacking energy: -434.017 Base-Backbone interact. energy: 0.983 local terms energy: -429.879927 where: bonds (distance) C4'-P energy: -84.003 bonds (distance) P-C4' energy: -72.106 flat angles C4'-P-C4' energy: -91.238 flat angles P-C4'-P energy: -63.682 tors. eta vs tors. theta energy: -118.852 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1456.569906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.569906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.100010 (E_RNA) where: Base-Base interactions energy: -1036.723 where: short stacking energy: -441.953 Base-Backbone interact. energy: -0.575 local terms energy: -419.832521 where: bonds (distance) C4'-P energy: -74.783 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -125.257 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1467.569543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.569543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.006953 (E_RNA) where: Base-Base interactions energy: -1055.417 where: short stacking energy: -424.923 Base-Backbone interact. energy: 0.109 local terms energy: -415.698630 where: bonds (distance) C4'-P energy: -72.342 bonds (distance) P-C4' energy: -73.434 flat angles C4'-P-C4' energy: -91.217 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -122.329 Dist. restrs. and SS energy: 3.437 (S_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: 22 Temperature: 1.100000 Total energy: -1379.001277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.001277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.933950 (E_RNA) where: Base-Base interactions energy: -986.748 where: short stacking energy: -387.811 Base-Backbone interact. energy: -1.051 local terms energy: -398.135669 where: bonds (distance) C4'-P energy: -76.352 bonds (distance) P-C4' energy: -75.037 flat angles C4'-P-C4' energy: -86.759 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -112.157 Dist. restrs. and SS energy: 6.933 (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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1314.735917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.735917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.459022 (E_RNA) where: Base-Base interactions energy: -930.576 where: short stacking energy: -374.378 Base-Backbone interact. energy: -1.304 local terms energy: -390.579570 where: bonds (distance) C4'-P energy: -68.963 bonds (distance) P-C4' energy: -80.181 flat angles C4'-P-C4' energy: -85.758 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -103.296 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1272.885553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.885553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.336672 (E_RNA) where: Base-Base interactions energy: -913.903 where: short stacking energy: -370.209 Base-Backbone interact. energy: -0.658 local terms energy: -359.775338 where: bonds (distance) C4'-P energy: -67.242 bonds (distance) P-C4' energy: -84.693 flat angles C4'-P-C4' energy: -80.855 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -86.118 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1175.182229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.182229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.039717 (E_RNA) where: Base-Base interactions energy: -847.312 where: short stacking energy: -327.440 Base-Backbone interact. energy: 0.244 local terms energy: -345.971568 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -72.287 flat angles C4'-P-C4' energy: -81.551 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -87.269 Dist. restrs. and SS energy: 17.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1142.971366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.971366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.304386 (E_RNA) where: Base-Base interactions energy: -830.902 where: short stacking energy: -344.803 Base-Backbone interact. energy: 4.465 local terms energy: -338.867081 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -76.117 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -88.116 Dist. restrs. and SS energy: 22.333 (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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1106.807839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.807839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.901373 (E_RNA) where: Base-Base interactions energy: -789.948 where: short stacking energy: -290.170 Base-Backbone interact. energy: -0.128 local terms energy: -326.825672 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -74.139 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -82.948 Dist. restrs. and SS energy: 10.094 (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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1557.299530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.299530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.447758 (E_RNA) where: Base-Base interactions energy: -1112.234 where: short stacking energy: -432.809 Base-Backbone interact. energy: -1.068 local terms energy: -448.146003 where: bonds (distance) C4'-P energy: -81.640 bonds (distance) P-C4' energy: -75.415 flat angles C4'-P-C4' energy: -97.914 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -124.779 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1493.767993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.685972 (E_RNA) where: Base-Base interactions energy: -1069.079 where: short stacking energy: -460.165 Base-Backbone interact. energy: -1.302 local terms energy: -427.305116 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -88.860 flat angles C4'-P-C4' energy: -88.025 flat angles P-C4'-P energy: -68.355 tors. eta vs tors. theta energy: -124.655 Dist. restrs. and SS energy: 3.918 (S_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: 23 Temperature: 1.000000 Total energy: -1419.855529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.855529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.233453 (E_RNA) where: Base-Base interactions energy: -1002.735 where: short stacking energy: -403.988 Base-Backbone interact. energy: -2.787 local terms energy: -414.710946 where: bonds (distance) C4'-P energy: -81.687 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -87.300 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -106.955 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1432.741669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.741669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.985831 (E_RNA) where: Base-Base interactions energy: -1037.266 where: short stacking energy: -401.536 Base-Backbone interact. energy: -1.796 local terms energy: -398.923689 where: bonds (distance) C4'-P energy: -66.085 bonds (distance) P-C4' energy: -84.369 flat angles C4'-P-C4' energy: -82.503 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -116.494 Dist. restrs. and SS energy: 5.244 (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: 23 Temperature: 1.100000 Total energy: -1385.615830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.615830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.125789 (E_RNA) where: Base-Base interactions energy: -994.639 where: short stacking energy: -409.557 Base-Backbone interact. energy: -0.704 local terms energy: -392.782980 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -83.817 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -117.032 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1270.849104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.849104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.100971 (E_RNA) where: Base-Base interactions energy: -909.928 where: short stacking energy: -364.641 Base-Backbone interact. energy: -0.153 local terms energy: -363.019982 where: bonds (distance) C4'-P energy: -67.875 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -84.797 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -90.515 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1250.402865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.402865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.975650 (E_RNA) where: Base-Base interactions energy: -908.732 where: short stacking energy: -363.998 Base-Backbone interact. energy: -0.607 local terms energy: -343.636629 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -83.080 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -96.626 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1165.045461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.045461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.571550 (E_RNA) where: Base-Base interactions energy: -841.293 where: short stacking energy: -341.252 Base-Backbone interact. energy: -1.054 local terms energy: -331.257192 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -79.548 flat angles C4'-P-C4' energy: -74.010 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -91.624 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1186.264574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.264574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.468364 (E_RNA) where: Base-Base interactions energy: -872.248 where: short stacking energy: -327.482 Base-Backbone interact. energy: 3.998 local terms energy: -323.217948 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -66.744 flat angles C4'-P-C4' energy: -76.832 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -76.971 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: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1122.717688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.717688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.561962 (E_RNA) where: Base-Base interactions energy: -800.439 where: short stacking energy: -301.588 Base-Backbone interact. energy: 0.318 local terms energy: -336.440701 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -68.718 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -81.085 Dist. restrs. and SS energy: 13.844 (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: 24 Temperature: 0.900000 Total energy: -1521.827128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.827128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.614231 (E_RNA) where: Base-Base interactions energy: -1095.964 where: short stacking energy: -447.280 Base-Backbone interact. energy: -1.478 local terms energy: -431.171894 where: bonds (distance) C4'-P energy: -67.481 bonds (distance) P-C4' energy: -80.958 flat angles C4'-P-C4' energy: -97.706 flat angles P-C4'-P energy: -64.859 tors. eta vs tors. theta energy: -120.167 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1496.225652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.225652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.202795 (E_RNA) where: Base-Base interactions energy: -1074.724 where: short stacking energy: -444.730 Base-Backbone interact. energy: -0.734 local terms energy: -422.744882 where: bonds (distance) C4'-P energy: -74.158 bonds (distance) P-C4' energy: -63.869 flat angles C4'-P-C4' energy: -95.902 flat angles P-C4'-P energy: -65.733 tors. eta vs tors. theta energy: -123.082 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1433.888178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.888178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.191880 (E_RNA) where: Base-Base interactions energy: -1022.515 where: short stacking energy: -409.577 Base-Backbone interact. energy: -1.183 local terms energy: -418.493698 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -79.220 flat angles C4'-P-C4' energy: -99.661 flat angles P-C4'-P energy: -61.794 tors. eta vs tors. theta energy: -114.461 Dist. restrs. and SS energy: 8.304 (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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1419.598850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.598850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.236565 (E_RNA) where: Base-Base interactions energy: -991.991 where: short stacking energy: -423.195 Base-Backbone interact. energy: -1.619 local terms energy: -426.626574 where: bonds (distance) C4'-P energy: -74.171 bonds (distance) P-C4' energy: -81.724 flat angles C4'-P-C4' energy: -86.166 flat angles P-C4'-P energy: -60.584 tors. eta vs tors. theta energy: -123.982 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1421.695202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.695202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.429983 (E_RNA) where: Base-Base interactions energy: -1032.126 where: short stacking energy: -412.081 Base-Backbone interact. energy: 0.265 local terms energy: -395.569270 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -120.350 Dist. restrs. and SS energy: 5.735 (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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1312.912987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.912987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.784493 (E_RNA) where: Base-Base interactions energy: -947.585 where: short stacking energy: -384.232 Base-Backbone interact. energy: -2.925 local terms energy: -366.274643 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -79.216 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -110.948 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: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1270.165174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.165174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.430236 (E_RNA) where: Base-Base interactions energy: -919.314 where: short stacking energy: -360.142 Base-Backbone interact. energy: 1.923 local terms energy: -357.001783 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -74.072 flat angles C4'-P-C4' energy: -75.211 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -104.652 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1275.816126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.816126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.983185 (E_RNA) where: Base-Base interactions energy: -923.016 where: short stacking energy: -363.993 Base-Backbone interact. energy: -3.137 local terms energy: -352.830063 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -74.682 flat angles C4'-P-C4' energy: -71.890 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -88.088 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1165.627651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.627651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.006941 (E_RNA) where: Base-Base interactions energy: -829.912 where: short stacking energy: -322.669 Base-Backbone interact. energy: -1.516 local terms energy: -342.578799 where: bonds (distance) C4'-P energy: -62.684 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -75.748 flat angles P-C4'-P energy: -60.112 tors. eta vs tors. theta energy: -82.015 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1148.183561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.183561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.672232 (E_RNA) where: Base-Base interactions energy: -809.414 where: short stacking energy: -319.089 Base-Backbone interact. energy: 2.403 local terms energy: -345.661407 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -72.295 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -83.994 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1533.835979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.835979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.529210 (E_RNA) where: Base-Base interactions energy: -1092.964 where: short stacking energy: -433.892 Base-Backbone interact. energy: 0.845 local terms energy: -448.410595 where: bonds (distance) C4'-P energy: -81.738 bonds (distance) P-C4' energy: -90.406 flat angles C4'-P-C4' energy: -95.604 flat angles P-C4'-P energy: -62.815 tors. eta vs tors. theta energy: -117.848 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1522.236349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.236349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.076665 (E_RNA) where: Base-Base interactions energy: -1085.823 where: short stacking energy: -422.727 Base-Backbone interact. energy: -0.901 local terms energy: -437.352438 where: bonds (distance) C4'-P energy: -73.348 bonds (distance) P-C4' energy: -80.521 flat angles C4'-P-C4' energy: -95.913 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -122.033 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1464.484010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.484010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.625081 (E_RNA) where: Base-Base interactions energy: -1050.856 where: short stacking energy: -435.127 Base-Backbone interact. energy: -0.561 local terms energy: -422.207832 where: bonds (distance) C4'-P energy: -76.401 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -88.209 flat angles P-C4'-P energy: -63.986 tors. eta vs tors. theta energy: -119.415 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1466.897535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.897535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.870408 (E_RNA) where: Base-Base interactions energy: -1064.069 where: short stacking energy: -421.068 Base-Backbone interact. energy: 0.065 local terms energy: -405.866689 where: bonds (distance) C4'-P energy: -65.463 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -94.780 flat angles P-C4'-P energy: -57.120 tors. eta vs tors. theta energy: -108.621 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1365.648180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.648180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.571024 (E_RNA) where: Base-Base interactions energy: -991.979 where: short stacking energy: -395.254 Base-Backbone interact. energy: -2.403 local terms energy: -372.189479 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -62.034 flat angles C4'-P-C4' energy: -92.932 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -106.183 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: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1349.185480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.185480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.174959 (E_RNA) where: Base-Base interactions energy: -953.830 where: short stacking energy: -397.803 Base-Backbone interact. energy: -0.773 local terms energy: -396.571485 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -72.708 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -46.529 tors. eta vs tors. theta energy: -115.615 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1263.176429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.176429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.467594 (E_RNA) where: Base-Base interactions energy: -908.797 where: short stacking energy: -363.530 Base-Backbone interact. energy: -0.931 local terms energy: -359.739123 where: bonds (distance) C4'-P energy: -67.017 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -97.609 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1250.281379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.281379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.233060 (E_RNA) where: Base-Base interactions energy: -917.972 where: short stacking energy: -370.217 Base-Backbone interact. energy: 4.740 local terms energy: -341.001004 where: bonds (distance) C4'-P energy: -59.224 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -73.768 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -98.835 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1175.153626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.153626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.845409 (E_RNA) where: Base-Base interactions energy: -862.984 where: short stacking energy: -321.939 Base-Backbone interact. energy: 1.915 local terms energy: -325.777177 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1211.667436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.667436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.271935 (E_RNA) where: Base-Base interactions energy: -878.060 where: short stacking energy: -330.628 Base-Backbone interact. energy: -0.528 local terms energy: -334.683622 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -86.076 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: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1537.134798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.134798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.912415 (E_RNA) where: Base-Base interactions energy: -1110.578 where: short stacking energy: -440.954 Base-Backbone interact. energy: -1.374 local terms energy: -431.960874 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -82.859 flat angles C4'-P-C4' energy: -87.810 flat angles P-C4'-P energy: -68.822 tors. eta vs tors. theta energy: -119.134 Dist. restrs. and SS energy: 6.778 (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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1488.773429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.773429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.551055 (E_RNA) where: Base-Base interactions energy: -1035.784 where: short stacking energy: -414.699 Base-Backbone interact. energy: -1.880 local terms energy: -451.887315 where: bonds (distance) C4'-P energy: -89.444 bonds (distance) P-C4' energy: -80.544 flat angles C4'-P-C4' energy: -93.809 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -120.895 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: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1475.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.197580 (E_RNA) where: Base-Base interactions energy: -1047.830 where: short stacking energy: -432.858 Base-Backbone interact. energy: 0.153 local terms energy: -431.520950 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -80.866 flat angles C4'-P-C4' energy: -93.526 flat angles P-C4'-P energy: -65.100 tors. eta vs tors. theta energy: -119.831 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1441.323240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.323240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.891563 (E_RNA) where: Base-Base interactions energy: -1053.653 where: short stacking energy: -430.242 Base-Backbone interact. energy: 0.462 local terms energy: -395.701051 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -88.979 flat angles P-C4'-P energy: -57.879 tors. eta vs tors. theta energy: -119.690 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1393.963268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.963268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.065251 (E_RNA) where: Base-Base interactions energy: -991.512 where: short stacking energy: -399.573 Base-Backbone interact. energy: -0.040 local terms energy: -403.513472 where: bonds (distance) C4'-P energy: -73.114 bonds (distance) P-C4' energy: -76.743 flat angles C4'-P-C4' energy: -85.615 flat angles P-C4'-P energy: -55.694 tors. eta vs tors. theta energy: -112.347 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: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1349.914327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.914327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.826110 (E_RNA) where: Base-Base interactions energy: -938.288 where: short stacking energy: -389.958 Base-Backbone interact. energy: -0.369 local terms energy: -412.168734 where: bonds (distance) C4'-P energy: -74.958 bonds (distance) P-C4' energy: -90.659 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -55.356 tors. eta vs tors. theta energy: -107.401 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1295.716339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.716339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.947947 (E_RNA) where: Base-Base interactions energy: -924.132 where: short stacking energy: -364.079 Base-Backbone interact. energy: -0.638 local terms energy: -374.178308 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -74.957 flat angles C4'-P-C4' energy: -82.214 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -99.770 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1285.827941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.827941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.819294 (E_RNA) where: Base-Base interactions energy: -929.782 where: short stacking energy: -379.173 Base-Backbone interact. energy: -0.552 local terms energy: -357.485292 where: bonds (distance) C4'-P energy: -71.485 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -76.493 flat angles P-C4'-P energy: -49.966 tors. eta vs tors. theta energy: -95.037 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1219.192754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.192754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.176852 (E_RNA) where: Base-Base interactions energy: -882.833 where: short stacking energy: -342.149 Base-Backbone interact. energy: -1.971 local terms energy: -336.372930 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -77.331 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -91.863 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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1120.961905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.961905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.854661 (E_RNA) where: Base-Base interactions energy: -821.072 where: short stacking energy: -320.509 Base-Backbone interact. energy: -0.888 local terms energy: -314.894482 where: bonds (distance) C4'-P energy: -73.308 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -71.626 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: 15.893 (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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1551.833885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.833885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.809670 (E_RNA) where: Base-Base interactions energy: -1103.218 where: short stacking energy: -441.793 Base-Backbone interact. energy: -1.201 local terms energy: -453.390378 where: bonds (distance) C4'-P energy: -81.627 bonds (distance) P-C4' energy: -89.849 flat angles C4'-P-C4' energy: -98.937 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -122.506 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1475.211449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.211449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.280583 (E_RNA) where: Base-Base interactions energy: -1058.696 where: short stacking energy: -450.753 Base-Backbone interact. energy: -0.939 local terms energy: -416.645904 where: bonds (distance) C4'-P energy: -72.358 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -89.437 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -126.479 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1481.809438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.809438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.615700 (E_RNA) where: Base-Base interactions energy: -1052.504 where: short stacking energy: -439.185 Base-Backbone interact. energy: 0.953 local terms energy: -433.065141 where: bonds (distance) C4'-P energy: -77.474 bonds (distance) P-C4' energy: -78.658 flat angles C4'-P-C4' energy: -92.417 flat angles P-C4'-P energy: -64.374 tors. eta vs tors. theta energy: -120.143 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1440.501498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.501498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.648441 (E_RNA) where: Base-Base interactions energy: -1031.707 where: short stacking energy: -413.869 Base-Backbone interact. energy: 1.070 local terms energy: -420.011473 where: bonds (distance) C4'-P energy: -82.357 bonds (distance) P-C4' energy: -75.798 flat angles C4'-P-C4' energy: -83.786 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -116.401 Dist. restrs. and SS energy: 10.147 (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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1407.702893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.702893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.680707 (E_RNA) where: Base-Base interactions energy: -981.887 where: short stacking energy: -405.787 Base-Backbone interact. energy: -2.568 local terms energy: -424.299322 where: bonds (distance) C4'-P energy: -78.424 bonds (distance) P-C4' energy: -80.223 flat angles C4'-P-C4' energy: -82.981 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -126.330 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1355.269502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.269502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.568082 (E_RNA) where: Base-Base interactions energy: -975.903 where: short stacking energy: -382.727 Base-Backbone interact. energy: -1.189 local terms energy: -379.475935 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -81.348 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -101.089 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1299.089422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.089422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.510106 (E_RNA) where: Base-Base interactions energy: -917.655 where: short stacking energy: -363.765 Base-Backbone interact. energy: -1.604 local terms energy: -382.251148 where: bonds (distance) C4'-P energy: -87.168 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -104.284 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1280.853217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.853217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.404580 (E_RNA) where: Base-Base interactions energy: -929.661 where: short stacking energy: -361.361 Base-Backbone interact. energy: -0.032 local terms energy: -354.711934 where: bonds (distance) C4'-P energy: -73.300 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -75.076 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -92.954 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1228.597556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.597556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.775682 (E_RNA) where: Base-Base interactions energy: -899.194 where: short stacking energy: -358.931 Base-Backbone interact. energy: -1.051 local terms energy: -330.590657 where: bonds (distance) C4'-P energy: -64.684 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1136.772582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.772582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.606364 (E_RNA) where: Base-Base interactions energy: -834.600 where: short stacking energy: -310.211 Base-Backbone interact. energy: -1.227 local terms energy: -304.779278 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -63.690 flat angles C4'-P-C4' energy: -74.259 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1541.087346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.087346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.333051 (E_RNA) where: Base-Base interactions energy: -1112.927 where: short stacking energy: -442.033 Base-Backbone interact. energy: -2.021 local terms energy: -433.385767 where: bonds (distance) C4'-P energy: -84.613 bonds (distance) P-C4' energy: -75.388 flat angles C4'-P-C4' energy: -87.385 flat angles P-C4'-P energy: -66.032 tors. eta vs tors. theta energy: -119.968 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1491.788737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.788737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.138433 (E_RNA) where: Base-Base interactions energy: -1056.498 where: short stacking energy: -433.099 Base-Backbone interact. energy: 0.618 local terms energy: -437.258806 where: bonds (distance) C4'-P energy: -69.677 bonds (distance) P-C4' energy: -79.085 flat angles C4'-P-C4' energy: -94.697 flat angles P-C4'-P energy: -65.138 tors. eta vs tors. theta energy: -128.662 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1445.067904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.067904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.833698 (E_RNA) where: Base-Base interactions energy: -1045.921 where: short stacking energy: -419.352 Base-Backbone interact. energy: 0.539 local terms energy: -409.452048 where: bonds (distance) C4'-P energy: -68.758 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -84.864 flat angles P-C4'-P energy: -60.785 tors. eta vs tors. theta energy: -121.659 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1461.500382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.500382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.286428 (E_RNA) where: Base-Base interactions energy: -1044.527 where: short stacking energy: -423.834 Base-Backbone interact. energy: -1.403 local terms energy: -418.356290 where: bonds (distance) C4'-P energy: -75.294 bonds (distance) P-C4' energy: -83.154 flat angles C4'-P-C4' energy: -86.873 flat angles P-C4'-P energy: -58.830 tors. eta vs tors. theta energy: -114.204 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1421.636642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.636642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.571977 (E_RNA) where: Base-Base interactions energy: -1014.486 where: short stacking energy: -417.695 Base-Backbone interact. energy: 0.840 local terms energy: -409.925881 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -92.708 flat angles P-C4'-P energy: -63.278 tors. eta vs tors. theta energy: -118.306 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1359.491689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.491689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.393217 (E_RNA) where: Base-Base interactions energy: -966.016 where: short stacking energy: -392.431 Base-Backbone interact. energy: -1.535 local terms energy: -392.842726 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -71.939 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -57.144 tors. eta vs tors. theta energy: -105.191 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1285.197248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.197248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.192202 (E_RNA) where: Base-Base interactions energy: -930.355 where: short stacking energy: -378.606 Base-Backbone interact. energy: -0.963 local terms energy: -362.873675 where: bonds (distance) C4'-P energy: -66.443 bonds (distance) P-C4' energy: -67.094 flat angles C4'-P-C4' energy: -87.060 flat angles P-C4'-P energy: -48.730 tors. eta vs tors. theta energy: -93.546 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1282.457710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.457710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.336009 (E_RNA) where: Base-Base interactions energy: -934.997 where: short stacking energy: -374.532 Base-Backbone interact. energy: 0.616 local terms energy: -349.954887 where: bonds (distance) C4'-P energy: -65.608 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -77.013 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -96.932 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: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1240.063459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.063459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.157310 (E_RNA) where: Base-Base interactions energy: -885.653 where: short stacking energy: -358.298 Base-Backbone interact. energy: 0.450 local terms energy: -356.954295 where: bonds (distance) C4'-P energy: -70.089 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -69.516 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -97.935 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1156.772226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.772226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.858421 (E_RNA) where: Base-Base interactions energy: -829.318 where: short stacking energy: -319.359 Base-Backbone interact. energy: 0.368 local terms energy: -336.908800 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -65.717 flat angles P-C4'-P energy: -52.229 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1547.736899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.736899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.368515 (E_RNA) where: Base-Base interactions energy: -1108.092 where: short stacking energy: -443.890 Base-Backbone interact. energy: -1.238 local terms energy: -447.038137 where: bonds (distance) C4'-P energy: -79.551 bonds (distance) P-C4' energy: -85.939 flat angles C4'-P-C4' energy: -94.743 flat angles P-C4'-P energy: -66.186 tors. eta vs tors. theta energy: -120.619 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1503.018585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.018585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.151010 (E_RNA) where: Base-Base interactions energy: -1073.236 where: short stacking energy: -440.773 Base-Backbone interact. energy: -0.494 local terms energy: -439.420786 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -82.026 flat angles C4'-P-C4' energy: -94.268 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -120.506 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1447.997481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.997481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.254113 (E_RNA) where: Base-Base interactions energy: -1032.594 where: short stacking energy: -413.498 Base-Backbone interact. energy: -1.025 local terms energy: -415.634774 where: bonds (distance) C4'-P energy: -76.213 bonds (distance) P-C4' energy: -79.644 flat angles C4'-P-C4' energy: -84.569 flat angles P-C4'-P energy: -58.925 tors. eta vs tors. theta energy: -116.284 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1446.906862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.906862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.105493 (E_RNA) where: Base-Base interactions energy: -1018.798 where: short stacking energy: -405.787 Base-Backbone interact. energy: 1.139 local terms energy: -436.446789 where: bonds (distance) C4'-P energy: -74.062 bonds (distance) P-C4' energy: -90.687 flat angles C4'-P-C4' energy: -95.583 flat angles P-C4'-P energy: -63.410 tors. eta vs tors. theta energy: -112.705 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1403.728567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.728567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.261623 (E_RNA) where: Base-Base interactions energy: -990.767 where: short stacking energy: -398.556 Base-Backbone interact. energy: 0.116 local terms energy: -413.611014 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -72.297 flat angles C4'-P-C4' energy: -99.141 flat angles P-C4'-P energy: -61.685 tors. eta vs tors. theta energy: -112.352 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1370.685255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.685255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.545688 (E_RNA) where: Base-Base interactions energy: -984.335 where: short stacking energy: -395.365 Base-Backbone interact. energy: 1.121 local terms energy: -388.331428 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -88.381 flat angles P-C4'-P energy: -59.388 tors. eta vs tors. theta energy: -108.606 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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1314.607441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.607441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.620027 (E_RNA) where: Base-Base interactions energy: -940.312 where: short stacking energy: -371.906 Base-Backbone interact. energy: 0.817 local terms energy: -377.124666 where: bonds (distance) C4'-P energy: -65.828 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -91.030 flat angles P-C4'-P energy: -58.265 tors. eta vs tors. theta energy: -96.367 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1287.071162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.071162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.060407 (E_RNA) where: Base-Base interactions energy: -933.428 where: short stacking energy: -366.108 Base-Backbone interact. energy: 0.633 local terms energy: -356.265645 where: bonds (distance) C4'-P energy: -63.579 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -92.131 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -91.881 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1259.737200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.737200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.698429 (E_RNA) where: Base-Base interactions energy: -912.010 where: short stacking energy: -343.519 Base-Backbone interact. energy: 3.218 local terms energy: -351.905706 where: bonds (distance) C4'-P energy: -70.167 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -85.608 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -92.314 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1133.532296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.532296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.283833 (E_RNA) where: Base-Base interactions energy: -814.059 where: short stacking energy: -318.563 Base-Backbone interact. energy: -0.965 local terms energy: -328.259994 where: bonds (distance) C4'-P energy: -65.990 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -74.073 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: 9.752 (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: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1521.706484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.706484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.643459 (E_RNA) where: Base-Base interactions energy: -1091.939 where: short stacking energy: -429.173 Base-Backbone interact. energy: 1.234 local terms energy: -435.938117 where: bonds (distance) C4'-P energy: -82.664 bonds (distance) P-C4' energy: -77.423 flat angles C4'-P-C4' energy: -88.094 flat angles P-C4'-P energy: -71.686 tors. eta vs tors. theta energy: -116.070 Dist. restrs. and SS energy: 4.937 (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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1479.456594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.456594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.770941 (E_RNA) where: Base-Base interactions energy: -1059.214 where: short stacking energy: -438.874 Base-Backbone interact. energy: -1.710 local terms energy: -425.846501 where: bonds (distance) C4'-P energy: -70.961 bonds (distance) P-C4' energy: -80.665 flat angles C4'-P-C4' energy: -90.491 flat angles P-C4'-P energy: -68.982 tors. eta vs tors. theta energy: -114.749 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1446.689861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.689861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.609812 (E_RNA) where: Base-Base interactions energy: -1019.372 where: short stacking energy: -412.377 Base-Backbone interact. energy: 0.509 local terms energy: -428.746793 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -86.896 flat angles C4'-P-C4' energy: -89.268 flat angles P-C4'-P energy: -65.052 tors. eta vs tors. theta energy: -115.657 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1441.638584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.638584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.123685 (E_RNA) where: Base-Base interactions energy: -1038.493 where: short stacking energy: -416.234 Base-Backbone interact. energy: 0.913 local terms energy: -405.543498 where: bonds (distance) C4'-P energy: -77.787 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -86.726 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -120.010 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1421.698606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.698606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.350824 (E_RNA) where: Base-Base interactions energy: -1020.123 where: short stacking energy: -401.524 Base-Backbone interact. energy: -0.266 local terms energy: -401.962104 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -79.252 flat angles C4'-P-C4' energy: -90.166 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -103.012 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1368.811471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.811471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.525198 (E_RNA) where: Base-Base interactions energy: -992.662 where: short stacking energy: -397.432 Base-Backbone interact. energy: 0.105 local terms energy: -376.967952 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -58.155 flat angles C4'-P-C4' energy: -86.296 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -103.274 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1326.949090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.949090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.558125 (E_RNA) where: Base-Base interactions energy: -941.555 where: short stacking energy: -374.221 Base-Backbone interact. energy: 0.690 local terms energy: -386.692865 where: bonds (distance) C4'-P energy: -80.295 bonds (distance) P-C4' energy: -68.476 flat angles C4'-P-C4' energy: -87.164 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -100.750 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1287.132180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.132180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.047985 (E_RNA) where: Base-Base interactions energy: -941.092 where: short stacking energy: -381.352 Base-Backbone interact. energy: 0.418 local terms energy: -349.373952 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -54.202 tors. eta vs tors. theta energy: -100.626 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1243.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.433084 (E_RNA) where: Base-Base interactions energy: -921.376 where: short stacking energy: -364.789 Base-Backbone interact. energy: 4.031 local terms energy: -331.088741 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -72.259 flat angles P-C4'-P energy: -52.677 tors. eta vs tors. theta energy: -97.232 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1160.079724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.079724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.778112 (E_RNA) where: Base-Base interactions energy: -832.985 where: short stacking energy: -343.418 Base-Backbone interact. energy: 0.382 local terms energy: -331.175297 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -88.289 Dist. restrs. and SS energy: 3.698 (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: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1533.230336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.230336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.591646 (E_RNA) where: Base-Base interactions energy: -1108.187 where: short stacking energy: -423.943 Base-Backbone interact. energy: -0.251 local terms energy: -431.153142 where: bonds (distance) C4'-P energy: -83.258 bonds (distance) P-C4' energy: -83.299 flat angles C4'-P-C4' energy: -87.227 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -115.705 Dist. restrs. and SS energy: 6.361 (S_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: 31 Temperature: 0.950000 Total energy: -1492.018432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.018432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.866784 (E_RNA) where: Base-Base interactions energy: -1056.529 where: short stacking energy: -441.460 Base-Backbone interact. energy: -1.527 local terms energy: -438.810544 where: bonds (distance) C4'-P energy: -79.891 bonds (distance) P-C4' energy: -88.499 flat angles C4'-P-C4' energy: -87.160 flat angles P-C4'-P energy: -58.957 tors. eta vs tors. theta energy: -124.304 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1448.682061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.682061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.549482 (E_RNA) where: Base-Base interactions energy: -1047.194 where: short stacking energy: -408.287 Base-Backbone interact. energy: -0.554 local terms energy: -401.802197 where: bonds (distance) C4'-P energy: -67.489 bonds (distance) P-C4' energy: -79.248 flat angles C4'-P-C4' energy: -90.219 flat angles P-C4'-P energy: -51.294 tors. eta vs tors. theta energy: -113.552 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1447.406381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.406381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.668889 (E_RNA) where: Base-Base interactions energy: -1033.124 where: short stacking energy: -415.622 Base-Backbone interact. energy: -0.813 local terms energy: -418.731592 where: bonds (distance) C4'-P energy: -80.536 bonds (distance) P-C4' energy: -76.041 flat angles C4'-P-C4' energy: -80.127 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -121.295 Dist. restrs. and SS energy: 5.263 (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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1388.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.765968 (E_RNA) where: Base-Base interactions energy: -999.634 where: short stacking energy: -405.367 Base-Backbone interact. energy: 1.022 local terms energy: -391.153724 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -80.899 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -106.401 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1383.280663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.280663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.449622 (E_RNA) where: Base-Base interactions energy: -1002.176 where: short stacking energy: -409.248 Base-Backbone interact. energy: 0.335 local terms energy: -382.608538 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -68.050 flat angles C4'-P-C4' energy: -93.307 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -112.993 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1344.514208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.514208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.814291 (E_RNA) where: Base-Base interactions energy: -959.319 where: short stacking energy: -375.967 Base-Backbone interact. energy: -1.106 local terms energy: -385.389876 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -116.829 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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1265.190557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.190557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.137542 (E_RNA) where: Base-Base interactions energy: -908.485 where: short stacking energy: -361.920 Base-Backbone interact. energy: -0.859 local terms energy: -359.792786 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -69.283 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -99.856 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1252.728751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.728751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.412922 (E_RNA) where: Base-Base interactions energy: -915.789 where: short stacking energy: -369.881 Base-Backbone interact. energy: -2.013 local terms energy: -343.611100 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -96.336 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1162.292907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.292907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.872523 (E_RNA) where: Base-Base interactions energy: -848.359 where: short stacking energy: -338.110 Base-Backbone interact. energy: -0.328 local terms energy: -320.185874 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -71.146 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -83.661 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1556.544248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.544248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.657031 (E_RNA) where: Base-Base interactions energy: -1109.806 where: short stacking energy: -417.686 Base-Backbone interact. energy: -0.966 local terms energy: -449.884227 where: bonds (distance) C4'-P energy: -85.505 bonds (distance) P-C4' energy: -76.288 flat angles C4'-P-C4' energy: -95.679 flat angles P-C4'-P energy: -65.040 tors. eta vs tors. theta energy: -127.373 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1491.303880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.303880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.965699 (E_RNA) where: Base-Base interactions energy: -1065.356 where: short stacking energy: -423.691 Base-Backbone interact. energy: 0.044 local terms energy: -433.653527 where: bonds (distance) C4'-P energy: -85.400 bonds (distance) P-C4' energy: -91.923 flat angles C4'-P-C4' energy: -83.265 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -120.989 Dist. restrs. and SS energy: 7.662 (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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1441.295309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.295309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.884962 (E_RNA) where: Base-Base interactions energy: -1017.778 where: short stacking energy: -407.142 Base-Backbone interact. energy: 0.786 local terms energy: -425.095440 where: bonds (distance) C4'-P energy: -79.223 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -85.115 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -116.057 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1436.332122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.332122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.258172 (E_RNA) where: Base-Base interactions energy: -1043.011 where: short stacking energy: -426.184 Base-Backbone interact. energy: -0.130 local terms energy: -395.118012 where: bonds (distance) C4'-P energy: -77.284 bonds (distance) P-C4' energy: -79.607 flat angles C4'-P-C4' energy: -80.568 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -107.633 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1409.173676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.173676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.021310 (E_RNA) where: Base-Base interactions energy: -1016.830 where: short stacking energy: -415.298 Base-Backbone interact. energy: 0.158 local terms energy: -393.349286 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -88.069 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -111.558 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1354.409507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.409507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.028928 (E_RNA) where: Base-Base interactions energy: -984.867 where: short stacking energy: -374.501 Base-Backbone interact. energy: -0.193 local terms energy: -369.968193 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -74.001 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -94.482 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1308.104623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.104623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.166876 (E_RNA) where: Base-Base interactions energy: -941.496 where: short stacking energy: -372.688 Base-Backbone interact. energy: -0.299 local terms energy: -367.371521 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -101.858 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: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1299.787693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.787693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.102960 (E_RNA) where: Base-Base interactions energy: -926.193 where: short stacking energy: -363.782 Base-Backbone interact. energy: -1.653 local terms energy: -373.429923 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -73.371 flat angles C4'-P-C4' energy: -83.226 flat angles P-C4'-P energy: -54.373 tors. eta vs tors. theta energy: -98.816 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1210.105971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.105971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.280945 (E_RNA) where: Base-Base interactions energy: -886.545 where: short stacking energy: -336.622 Base-Backbone interact. energy: 1.812 local terms energy: -330.548086 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -72.781 flat angles C4'-P-C4' energy: -75.986 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -81.965 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1183.247745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.247745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.578741 (E_RNA) where: Base-Base interactions energy: -861.994 where: short stacking energy: -326.319 Base-Backbone interact. energy: 1.346 local terms energy: -327.931101 where: bonds (distance) C4'-P energy: -76.361 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -88.716 Dist. restrs. and SS energy: 5.331 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1547.947150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.947150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.790230 (E_RNA) where: Base-Base interactions energy: -1110.479 where: short stacking energy: -436.978 Base-Backbone interact. energy: -1.446 local terms energy: -441.865354 where: bonds (distance) C4'-P energy: -76.628 bonds (distance) P-C4' energy: -82.770 flat angles C4'-P-C4' energy: -98.520 flat angles P-C4'-P energy: -66.277 tors. eta vs tors. theta energy: -117.672 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1521.620869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.620869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.045033 (E_RNA) where: Base-Base interactions energy: -1076.925 where: short stacking energy: -424.193 Base-Backbone interact. energy: 3.633 local terms energy: -455.753508 where: bonds (distance) C4'-P energy: -78.005 bonds (distance) P-C4' energy: -87.576 flat angles C4'-P-C4' energy: -100.192 flat angles P-C4'-P energy: -64.203 tors. eta vs tors. theta energy: -125.778 Dist. restrs. and SS energy: 7.424 (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: 33 Temperature: 1.000000 Total energy: -1469.952753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.952753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.982297 (E_RNA) where: Base-Base interactions energy: -1036.411 where: short stacking energy: -433.155 Base-Backbone interact. energy: 0.272 local terms energy: -434.842810 where: bonds (distance) C4'-P energy: -81.191 bonds (distance) P-C4' energy: -90.488 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -58.212 tors. eta vs tors. theta energy: -115.565 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: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1467.986565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.986565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.582942 (E_RNA) where: Base-Base interactions energy: -1052.647 where: short stacking energy: -413.877 Base-Backbone interact. energy: -1.180 local terms energy: -416.756755 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -73.942 flat angles C4'-P-C4' energy: -93.106 flat angles P-C4'-P energy: -61.589 tors. eta vs tors. theta energy: -119.430 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1415.244110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.244110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.372173 (E_RNA) where: Base-Base interactions energy: -999.615 where: short stacking energy: -402.857 Base-Backbone interact. energy: -2.133 local terms energy: -414.624273 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -87.342 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -110.189 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1363.470328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.470328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.280001 (E_RNA) where: Base-Base interactions energy: -973.834 where: short stacking energy: -369.387 Base-Backbone interact. energy: 0.134 local terms energy: -391.431468 where: bonds (distance) C4'-P energy: -71.593 bonds (distance) P-C4' energy: -75.035 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -60.190 tors. eta vs tors. theta energy: -106.237 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1311.133743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.133743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.424951 (E_RNA) where: Base-Base interactions energy: -948.858 where: short stacking energy: -369.119 Base-Backbone interact. energy: 0.210 local terms energy: -363.776189 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -76.222 flat angles P-C4'-P energy: -60.864 tors. eta vs tors. theta energy: -96.759 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1234.981421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.981421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.503821 (E_RNA) where: Base-Base interactions energy: -903.973 where: short stacking energy: -338.546 Base-Backbone interact. energy: 9.704 local terms energy: -342.234828 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -71.406 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -93.220 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: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1276.628487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.628487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.648519 (E_RNA) where: Base-Base interactions energy: -916.915 where: short stacking energy: -351.452 Base-Backbone interact. energy: -1.125 local terms energy: -360.608570 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -72.266 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -88.936 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1188.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.551211 (E_RNA) where: Base-Base interactions energy: -857.919 where: short stacking energy: -351.822 Base-Backbone interact. energy: -3.333 local terms energy: -336.299290 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -69.394 flat angles C4'-P-C4' energy: -72.707 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -106.678 Dist. restrs. and SS energy: 9.405 (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: 34 Temperature: 0.900000 Total energy: -1533.934976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.934976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.094340 (E_RNA) where: Base-Base interactions energy: -1099.567 where: short stacking energy: -432.187 Base-Backbone interact. energy: 1.613 local terms energy: -442.140836 where: bonds (distance) C4'-P energy: -78.394 bonds (distance) P-C4' energy: -77.988 flat angles C4'-P-C4' energy: -100.780 flat angles P-C4'-P energy: -62.726 tors. eta vs tors. theta energy: -122.253 Dist. restrs. and SS energy: 6.159 (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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1498.621170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.621170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.055945 (E_RNA) where: Base-Base interactions energy: -1073.221 where: short stacking energy: -422.908 Base-Backbone interact. energy: -0.815 local terms energy: -431.020284 where: bonds (distance) C4'-P energy: -84.960 bonds (distance) P-C4' energy: -79.641 flat angles C4'-P-C4' energy: -83.739 flat angles P-C4'-P energy: -60.358 tors. eta vs tors. theta energy: -122.323 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1474.302652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.302652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.237585 (E_RNA) where: Base-Base interactions energy: -1028.834 where: short stacking energy: -424.414 Base-Backbone interact. energy: -1.937 local terms energy: -447.466782 where: bonds (distance) C4'-P energy: -79.176 bonds (distance) P-C4' energy: -85.926 flat angles C4'-P-C4' energy: -90.795 flat angles P-C4'-P energy: -65.961 tors. eta vs tors. theta energy: -125.609 Dist. restrs. and SS energy: 3.935 (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: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1509.146846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.146846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.992147 (E_RNA) where: Base-Base interactions energy: -1101.504 where: short stacking energy: -431.878 Base-Backbone interact. energy: -0.389 local terms energy: -411.098975 where: bonds (distance) C4'-P energy: -74.312 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -97.104 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -119.183 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1401.566790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.566790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.312534 (E_RNA) where: Base-Base interactions energy: -997.838 where: short stacking energy: -400.535 Base-Backbone interact. energy: 2.691 local terms energy: -407.166182 where: bonds (distance) C4'-P energy: -73.760 bonds (distance) P-C4' energy: -76.616 flat angles C4'-P-C4' energy: -83.751 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -120.875 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1352.386694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.386694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.975440 (E_RNA) where: Base-Base interactions energy: -969.653 where: short stacking energy: -375.137 Base-Backbone interact. energy: -1.182 local terms energy: -382.139976 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -67.409 flat angles C4'-P-C4' energy: -84.294 flat angles P-C4'-P energy: -62.882 tors. eta vs tors. theta energy: -99.680 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: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1281.083115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.083115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.668826 (E_RNA) where: Base-Base interactions energy: -904.301 where: short stacking energy: -361.586 Base-Backbone interact. energy: -0.499 local terms energy: -377.868741 where: bonds (distance) C4'-P energy: -68.006 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -80.779 flat angles P-C4'-P energy: -64.650 tors. eta vs tors. theta energy: -102.647 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1229.588048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.588048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.327972 (E_RNA) where: Base-Base interactions energy: -900.648 where: short stacking energy: -334.104 Base-Backbone interact. energy: 0.673 local terms energy: -335.352539 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -75.080 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -97.032 Dist. restrs. and SS energy: 5.740 (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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1254.090287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.090287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.126852 (E_RNA) where: Base-Base interactions energy: -903.114 where: short stacking energy: -340.196 Base-Backbone interact. energy: 0.350 local terms energy: -352.362668 where: bonds (distance) C4'-P energy: -63.493 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -72.857 flat angles P-C4'-P energy: -55.620 tors. eta vs tors. theta energy: -106.158 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1162.566274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.566274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.996613 (E_RNA) where: Base-Base interactions energy: -844.022 where: short stacking energy: -321.927 Base-Backbone interact. energy: 3.345 local terms energy: -330.319966 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -72.517 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -88.832 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1546.722508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.722508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.210118 (E_RNA) where: Base-Base interactions energy: -1106.065 where: short stacking energy: -429.130 Base-Backbone interact. energy: -2.181 local terms energy: -445.964224 where: bonds (distance) C4'-P energy: -70.933 bonds (distance) P-C4' energy: -89.280 flat angles C4'-P-C4' energy: -97.000 flat angles P-C4'-P energy: -63.746 tors. eta vs tors. theta energy: -125.005 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1504.091126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.091126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.603357 (E_RNA) where: Base-Base interactions energy: -1088.257 where: short stacking energy: -423.584 Base-Backbone interact. energy: -1.434 local terms energy: -420.912003 where: bonds (distance) C4'-P energy: -75.351 bonds (distance) P-C4' energy: -76.885 flat angles C4'-P-C4' energy: -93.122 flat angles P-C4'-P energy: -57.649 tors. eta vs tors. theta energy: -117.906 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1440.199352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.199352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.891688 (E_RNA) where: Base-Base interactions energy: -1040.441 where: short stacking energy: -430.207 Base-Backbone interact. energy: 4.069 local terms energy: -407.681664 where: bonds (distance) C4'-P energy: -66.301 bonds (distance) P-C4' energy: -79.641 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -61.678 tors. eta vs tors. theta energy: -117.775 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1503.853474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.853474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.434864 (E_RNA) where: Base-Base interactions energy: -1090.588 where: short stacking energy: -434.727 Base-Backbone interact. energy: -2.044 local terms energy: -415.802667 where: bonds (distance) C4'-P energy: -71.943 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -90.234 flat angles P-C4'-P energy: -62.010 tors. eta vs tors. theta energy: -123.747 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1426.368939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.368939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.932227 (E_RNA) where: Base-Base interactions energy: -1022.238 where: short stacking energy: -413.461 Base-Backbone interact. energy: 0.000 local terms energy: -404.694343 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -75.551 flat angles C4'-P-C4' energy: -84.444 flat angles P-C4'-P energy: -63.483 tors. eta vs tors. theta energy: -118.033 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1359.568457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.568457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.545852 (E_RNA) where: Base-Base interactions energy: -962.917 where: short stacking energy: -378.340 Base-Backbone interact. energy: -1.354 local terms energy: -397.308609 where: bonds (distance) C4'-P energy: -65.833 bonds (distance) P-C4' energy: -81.424 flat angles C4'-P-C4' energy: -91.889 flat angles P-C4'-P energy: -50.899 tors. eta vs tors. theta energy: -107.263 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1289.378020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.378020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.674797 (E_RNA) where: Base-Base interactions energy: -912.623 where: short stacking energy: -366.906 Base-Backbone interact. energy: -1.805 local terms energy: -377.246618 where: bonds (distance) C4'-P energy: -76.493 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -107.066 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1278.706962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.706962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.051177 (E_RNA) where: Base-Base interactions energy: -943.248 where: short stacking energy: -370.833 Base-Backbone interact. energy: 0.144 local terms energy: -336.947062 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -73.287 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1231.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.682339 (E_RNA) where: Base-Base interactions energy: -879.297 where: short stacking energy: -339.504 Base-Backbone interact. energy: -1.478 local terms energy: -352.907102 where: bonds (distance) C4'-P energy: -73.962 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -77.450 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -93.862 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1181.349684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.349684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.932058 (E_RNA) where: Base-Base interactions energy: -864.900 where: short stacking energy: -335.305 Base-Backbone interact. energy: -1.868 local terms energy: -322.163464 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -60.144 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -86.125 Dist. restrs. and SS energy: 7.582 (S_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: 36 Temperature: 0.900000 Total energy: -1510.648783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.648783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.367969 (E_RNA) where: Base-Base interactions energy: -1081.732 where: short stacking energy: -443.427 Base-Backbone interact. energy: -1.621 local terms energy: -434.015076 where: bonds (distance) C4'-P energy: -78.144 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -95.505 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -126.388 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1500.856074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.856074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.304849 (E_RNA) where: Base-Base interactions energy: -1069.148 where: short stacking energy: -425.713 Base-Backbone interact. energy: 0.166 local terms energy: -440.322797 where: bonds (distance) C4'-P energy: -81.797 bonds (distance) P-C4' energy: -82.792 flat angles C4'-P-C4' energy: -91.390 flat angles P-C4'-P energy: -63.991 tors. eta vs tors. theta energy: -120.353 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1509.773870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.773870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.813346 (E_RNA) where: Base-Base interactions energy: -1084.138 where: short stacking energy: -435.094 Base-Backbone interact. energy: -0.026 local terms energy: -426.649860 where: bonds (distance) C4'-P energy: -79.809 bonds (distance) P-C4' energy: -72.284 flat angles C4'-P-C4' energy: -91.591 flat angles P-C4'-P energy: -61.693 tors. eta vs tors. theta energy: -121.273 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1449.677237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.677237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.432674 (E_RNA) where: Base-Base interactions energy: -1037.978 where: short stacking energy: -442.771 Base-Backbone interact. energy: 0.064 local terms energy: -415.087103 where: bonds (distance) C4'-P energy: -63.196 bonds (distance) P-C4' energy: -85.132 flat angles C4'-P-C4' energy: -83.982 flat angles P-C4'-P energy: -56.634 tors. eta vs tors. theta energy: -126.143 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1369.367842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.367842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.242591 (E_RNA) where: Base-Base interactions energy: -1002.279 where: short stacking energy: -394.423 Base-Backbone interact. energy: -1.891 local terms energy: -366.073334 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -63.834 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -108.066 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1374.793998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.793998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.372619 (E_RNA) where: Base-Base interactions energy: -976.346 where: short stacking energy: -402.794 Base-Backbone interact. energy: -0.893 local terms energy: -399.318610 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -77.642 flat angles C4'-P-C4' energy: -84.465 flat angles P-C4'-P energy: -57.760 tors. eta vs tors. theta energy: -111.633 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1317.884559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.884559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.681804 (E_RNA) where: Base-Base interactions energy: -952.202 where: short stacking energy: -379.392 Base-Backbone interact. energy: -0.516 local terms energy: -365.963590 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -74.336 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -100.066 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: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1272.826096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.826096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.989895 (E_RNA) where: Base-Base interactions energy: -899.328 where: short stacking energy: -350.109 Base-Backbone interact. energy: -1.468 local terms energy: -373.194102 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -98.463 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1197.968624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.968624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.144317 (E_RNA) where: Base-Base interactions energy: -898.206 where: short stacking energy: -336.962 Base-Backbone interact. energy: 1.444 local terms energy: -302.381645 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -95.371 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1121.515043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.515043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.330409 (E_RNA) where: Base-Base interactions energy: -797.475 where: short stacking energy: -305.475 Base-Backbone interact. energy: -0.136 local terms energy: -330.719319 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -79.593 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1534.708892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.708892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.134560 (E_RNA) where: Base-Base interactions energy: -1086.441 where: short stacking energy: -441.920 Base-Backbone interact. energy: -1.340 local terms energy: -451.353979 where: bonds (distance) C4'-P energy: -80.290 bonds (distance) P-C4' energy: -87.443 flat angles C4'-P-C4' energy: -99.349 flat angles P-C4'-P energy: -52.551 tors. eta vs tors. theta energy: -131.720 Dist. restrs. and SS energy: 4.426 (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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1522.806642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.806642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.797873 (E_RNA) where: Base-Base interactions energy: -1101.110 where: short stacking energy: -422.004 Base-Backbone interact. energy: 1.810 local terms energy: -424.498133 where: bonds (distance) C4'-P energy: -71.285 bonds (distance) P-C4' energy: -82.946 flat angles C4'-P-C4' energy: -99.207 flat angles P-C4'-P energy: -68.445 tors. eta vs tors. theta energy: -102.615 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1471.258623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.258623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.369956 (E_RNA) where: Base-Base interactions energy: -1058.499 where: short stacking energy: -412.267 Base-Backbone interact. energy: -1.005 local terms energy: -417.865904 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -74.830 flat angles C4'-P-C4' energy: -96.961 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -112.976 Dist. restrs. and SS energy: 6.111 (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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1419.904499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.904499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.446575 (E_RNA) where: Base-Base interactions energy: -1000.477 where: short stacking energy: -402.110 Base-Backbone interact. energy: -0.353 local terms energy: -419.616935 where: bonds (distance) C4'-P energy: -79.306 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -87.574 flat angles P-C4'-P energy: -59.460 tors. eta vs tors. theta energy: -118.871 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1387.014399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.014399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.941746 (E_RNA) where: Base-Base interactions energy: -969.475 where: short stacking energy: -387.692 Base-Backbone interact. energy: -1.867 local terms energy: -416.599894 where: bonds (distance) C4'-P energy: -72.470 bonds (distance) P-C4' energy: -81.602 flat angles C4'-P-C4' energy: -91.259 flat angles P-C4'-P energy: -64.248 tors. eta vs tors. theta energy: -107.020 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1406.986461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.986461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.733874 (E_RNA) where: Base-Base interactions energy: -1010.488 where: short stacking energy: -414.939 Base-Backbone interact. energy: -0.533 local terms energy: -397.713052 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -71.571 flat angles C4'-P-C4' energy: -80.425 flat angles P-C4'-P energy: -62.313 tors. eta vs tors. theta energy: -117.035 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: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1283.572100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.753472 (E_RNA) where: Base-Base interactions energy: -909.526 where: short stacking energy: -372.840 Base-Backbone interact. energy: -0.779 local terms energy: -375.448660 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -78.092 flat angles C4'-P-C4' energy: -82.574 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -105.068 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1237.482351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.482351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.011750 (E_RNA) where: Base-Base interactions energy: -872.685 where: short stacking energy: -338.929 Base-Backbone interact. energy: -2.019 local terms energy: -364.403961 where: bonds (distance) C4'-P energy: -70.348 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -81.049 flat angles P-C4'-P energy: -52.720 tors. eta vs tors. theta energy: -89.252 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1244.362258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.362258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.947710 (E_RNA) where: Base-Base interactions energy: -894.460 where: short stacking energy: -335.846 Base-Backbone interact. energy: -1.563 local terms energy: -351.924768 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -90.395 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1139.009679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.009679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.587556 (E_RNA) where: Base-Base interactions energy: -840.110 where: short stacking energy: -331.163 Base-Backbone interact. energy: -0.286 local terms energy: -305.191519 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -83.041 Dist. restrs. and SS energy: 6.578 (S_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: 38 Temperature: 0.900000 Total energy: -1578.607070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.607070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.004710 (E_RNA) where: Base-Base interactions energy: -1131.518 where: short stacking energy: -449.961 Base-Backbone interact. energy: -1.873 local terms energy: -445.614158 where: bonds (distance) C4'-P energy: -78.710 bonds (distance) P-C4' energy: -79.810 flat angles C4'-P-C4' energy: -89.418 flat angles P-C4'-P energy: -69.865 tors. eta vs tors. theta energy: -127.811 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: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1521.846738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.846738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.757292 (E_RNA) where: Base-Base interactions energy: -1069.422 where: short stacking energy: -438.450 Base-Backbone interact. energy: -1.067 local terms energy: -460.268563 where: bonds (distance) C4'-P energy: -90.141 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -99.284 flat angles P-C4'-P energy: -66.144 tors. eta vs tors. theta energy: -130.691 Dist. restrs. and SS energy: 8.911 (S_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: -1438.755603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.755603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.564832 (E_RNA) where: Base-Base interactions energy: -1021.687 where: short stacking energy: -419.713 Base-Backbone interact. energy: 1.833 local terms energy: -426.710450 where: bonds (distance) C4'-P energy: -80.809 bonds (distance) P-C4' energy: -81.000 flat angles C4'-P-C4' energy: -89.466 flat angles P-C4'-P energy: -62.220 tors. eta vs tors. theta energy: -113.215 Dist. restrs. and SS energy: 7.809 (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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1420.028063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.028063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.658034 (E_RNA) where: Base-Base interactions energy: -1027.877 where: short stacking energy: -415.337 Base-Backbone interact. energy: -1.081 local terms energy: -391.700009 where: bonds (distance) C4'-P energy: -70.027 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -83.835 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -109.632 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: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1411.901572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.901572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.701475 (E_RNA) where: Base-Base interactions energy: -1017.810 where: short stacking energy: -418.367 Base-Backbone interact. energy: -0.945 local terms energy: -394.029118 where: bonds (distance) C4'-P energy: -77.276 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -87.520 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -118.644 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1374.627015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.627015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.359952 (E_RNA) where: Base-Base interactions energy: -966.677 where: short stacking energy: -376.077 Base-Backbone interact. energy: -1.292 local terms energy: -408.390816 where: bonds (distance) C4'-P energy: -79.664 bonds (distance) P-C4' energy: -82.183 flat angles C4'-P-C4' energy: -87.161 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -105.106 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1314.201291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.201291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.016514 (E_RNA) where: Base-Base interactions energy: -932.351 where: short stacking energy: -365.022 Base-Backbone interact. energy: -1.451 local terms energy: -382.423598 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -73.395 flat angles C4'-P-C4' energy: -79.958 flat angles P-C4'-P energy: -59.463 tors. eta vs tors. theta energy: -104.782 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1278.862486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.862486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.895016 (E_RNA) where: Base-Base interactions energy: -918.167 where: short stacking energy: -368.709 Base-Backbone interact. energy: -0.088 local terms energy: -364.688556 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -75.278 flat angles C4'-P-C4' energy: -76.307 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -101.538 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1250.236329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.236329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.517122 (E_RNA) where: Base-Base interactions energy: -927.145 where: short stacking energy: -367.595 Base-Backbone interact. energy: -1.055 local terms energy: -326.317527 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -75.792 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -106.349 Dist. restrs. and SS energy: 4.281 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1149.925274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.925274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.532750 (E_RNA) where: Base-Base interactions energy: -816.166 where: short stacking energy: -320.783 Base-Backbone interact. energy: -1.752 local terms energy: -342.614395 where: bonds (distance) C4'-P energy: -67.627 bonds (distance) P-C4' energy: -71.044 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -80.262 Dist. restrs. and SS energy: 10.607 (S_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: 39 Temperature: 0.900000 Total energy: -1593.656326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.656326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.490267 (E_RNA) where: Base-Base interactions energy: -1131.450 where: short stacking energy: -444.668 Base-Backbone interact. energy: -1.403 local terms energy: -461.637363 where: bonds (distance) C4'-P energy: -84.581 bonds (distance) P-C4' energy: -83.532 flat angles C4'-P-C4' energy: -101.032 flat angles P-C4'-P energy: -65.625 tors. eta vs tors. theta energy: -126.867 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: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1515.543910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.543910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.631261 (E_RNA) where: Base-Base interactions energy: -1079.685 where: short stacking energy: -438.094 Base-Backbone interact. energy: 5.693 local terms energy: -444.639664 where: bonds (distance) C4'-P energy: -80.362 bonds (distance) P-C4' energy: -80.386 flat angles C4'-P-C4' energy: -92.543 flat angles P-C4'-P energy: -64.154 tors. eta vs tors. theta energy: -127.196 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1443.453015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.453015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.725208 (E_RNA) where: Base-Base interactions energy: -1017.893 where: short stacking energy: -413.586 Base-Backbone interact. energy: -1.732 local terms energy: -430.100534 where: bonds (distance) C4'-P energy: -78.697 bonds (distance) P-C4' energy: -75.266 flat angles C4'-P-C4' energy: -96.804 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -111.331 Dist. restrs. and SS energy: 6.272 (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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1421.813842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.813842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.054269 (E_RNA) where: Base-Base interactions energy: -1022.939 where: short stacking energy: -398.466 Base-Backbone interact. energy: 2.870 local terms energy: -402.985645 where: bonds (distance) C4'-P energy: -72.696 bonds (distance) P-C4' energy: -72.769 flat angles C4'-P-C4' energy: -86.445 flat angles P-C4'-P energy: -61.721 tors. eta vs tors. theta energy: -109.355 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1399.443687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.443687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.284742 (E_RNA) where: Base-Base interactions energy: -987.269 where: short stacking energy: -391.490 Base-Backbone interact. energy: 0.067 local terms energy: -413.082264 where: bonds (distance) C4'-P energy: -74.209 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -90.146 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -112.415 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1367.292857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.292857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.641825 (E_RNA) where: Base-Base interactions energy: -986.016 where: short stacking energy: -418.926 Base-Backbone interact. energy: -0.518 local terms energy: -383.791019 where: bonds (distance) C4'-P energy: -67.452 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -85.229 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -115.261 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1343.864803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.864803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.303042 (E_RNA) where: Base-Base interactions energy: -964.193 where: short stacking energy: -390.841 Base-Backbone interact. energy: -0.966 local terms energy: -380.144392 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -71.146 flat angles C4'-P-C4' energy: -82.523 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -108.696 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1266.717917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.717917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.805366 (E_RNA) where: Base-Base interactions energy: -906.125 where: short stacking energy: -363.527 Base-Backbone interact. energy: -0.182 local terms energy: -363.498756 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -68.748 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -53.732 tors. eta vs tors. theta energy: -105.899 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1242.390444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.390444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.585818 (E_RNA) where: Base-Base interactions energy: -899.689 where: short stacking energy: -364.094 Base-Backbone interact. energy: 3.933 local terms energy: -352.830285 where: bonds (distance) C4'-P energy: -61.037 bonds (distance) P-C4' energy: -75.664 flat angles C4'-P-C4' energy: -68.926 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1141.299074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.299074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.372363 (E_RNA) where: Base-Base interactions energy: -827.480 where: short stacking energy: -333.294 Base-Backbone interact. energy: 4.969 local terms energy: -331.861282 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -80.374 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -88.351 Dist. restrs. and SS energy: 13.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1539.892410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.892410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.756697 (E_RNA) where: Base-Base interactions energy: -1098.891 where: short stacking energy: -452.545 Base-Backbone interact. energy: -0.255 local terms energy: -444.610645 where: bonds (distance) C4'-P energy: -81.902 bonds (distance) P-C4' energy: -82.727 flat angles C4'-P-C4' energy: -93.600 flat angles P-C4'-P energy: -58.985 tors. eta vs tors. theta energy: -127.398 Dist. restrs. and SS energy: 3.864 (S_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: 40 Temperature: 0.950000 Total energy: -1549.201960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.201960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.488395 (E_RNA) where: Base-Base interactions energy: -1112.244 where: short stacking energy: -415.933 Base-Backbone interact. energy: 1.728 local terms energy: -438.971949 where: bonds (distance) C4'-P energy: -91.079 bonds (distance) P-C4' energy: -81.799 flat angles C4'-P-C4' energy: -90.710 flat angles P-C4'-P energy: -58.843 tors. eta vs tors. theta energy: -116.542 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1459.850098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.850098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.609269 (E_RNA) where: Base-Base interactions energy: -1036.361 where: short stacking energy: -434.096 Base-Backbone interact. energy: -1.258 local terms energy: -428.990477 where: bonds (distance) C4'-P energy: -74.774 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -61.364 tors. eta vs tors. theta energy: -128.431 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1409.105376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.105376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.454509 (E_RNA) where: Base-Base interactions energy: -1019.433 where: short stacking energy: -401.900 Base-Backbone interact. energy: 2.026 local terms energy: -393.047446 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -79.980 flat angles C4'-P-C4' energy: -82.020 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -108.454 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1397.645502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.645502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.296978 (E_RNA) where: Base-Base interactions energy: -998.163 where: short stacking energy: -421.588 Base-Backbone interact. energy: -0.985 local terms energy: -402.148117 where: bonds (distance) C4'-P energy: -70.736 bonds (distance) P-C4' energy: -68.325 flat angles C4'-P-C4' energy: -86.381 flat angles P-C4'-P energy: -56.856 tors. eta vs tors. theta energy: -119.851 Dist. restrs. and SS energy: 3.651 (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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1365.995924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.995924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.822132 (E_RNA) where: Base-Base interactions energy: -965.600 where: short stacking energy: -394.619 Base-Backbone interact. energy: -0.915 local terms energy: -402.307247 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -80.205 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -112.593 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1307.626146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.626146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.500232 (E_RNA) where: Base-Base interactions energy: -948.191 where: short stacking energy: -366.421 Base-Backbone interact. energy: -2.570 local terms energy: -357.802024 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -81.675 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -89.394 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1334.048608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.048608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.341684 (E_RNA) where: Base-Base interactions energy: -951.715 where: short stacking energy: -386.557 Base-Backbone interact. energy: -0.065 local terms energy: -383.561138 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -81.249 flat angles P-C4'-P energy: -62.406 tors. eta vs tors. theta energy: -111.769 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1226.576315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.576315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.722287 (E_RNA) where: Base-Base interactions energy: -874.989 where: short stacking energy: -342.683 Base-Backbone interact. energy: 2.741 local terms energy: -360.474117 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -79.523 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -48.075 tors. eta vs tors. theta energy: -87.391 Dist. restrs. and SS energy: 6.146 (S_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: 40 Temperature: 1.350000 Total energy: -1203.828209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.828209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.038104 (E_RNA) where: Base-Base interactions energy: -873.563 where: short stacking energy: -362.388 Base-Backbone interact. energy: 5.601 local terms energy: -343.075844 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -73.986 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -104.923 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1546.299561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.299561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.319210 (E_RNA) where: Base-Base interactions energy: -1083.981 where: short stacking energy: -438.503 Base-Backbone interact. energy: -0.555 local terms energy: -465.783399 where: bonds (distance) C4'-P energy: -86.417 bonds (distance) P-C4' energy: -86.775 flat angles C4'-P-C4' energy: -91.679 flat angles P-C4'-P energy: -74.249 tors. eta vs tors. theta energy: -126.663 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1548.411755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.411755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.366474 (E_RNA) where: Base-Base interactions energy: -1115.357 where: short stacking energy: -429.401 Base-Backbone interact. energy: -3.654 local terms energy: -430.355756 where: bonds (distance) C4'-P energy: -77.266 bonds (distance) P-C4' energy: -82.957 flat angles C4'-P-C4' energy: -90.668 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -125.706 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1433.270116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.270116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.872649 (E_RNA) where: Base-Base interactions energy: -1020.873 where: short stacking energy: -407.259 Base-Backbone interact. energy: 0.082 local terms energy: -417.082040 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -91.559 flat angles P-C4'-P energy: -61.507 tors. eta vs tors. theta energy: -112.126 Dist. restrs. and SS energy: 4.603 (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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1423.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.371401 (E_RNA) where: Base-Base interactions energy: -1014.984 where: short stacking energy: -398.602 Base-Backbone interact. energy: -1.679 local terms energy: -407.708245 where: bonds (distance) C4'-P energy: -65.746 bonds (distance) P-C4' energy: -79.834 flat angles C4'-P-C4' energy: -84.680 flat angles P-C4'-P energy: -64.307 tors. eta vs tors. theta energy: -113.141 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1407.301687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.301687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.163206 (E_RNA) where: Base-Base interactions energy: -1013.989 where: short stacking energy: -423.599 Base-Backbone interact. energy: -0.033 local terms energy: -397.141364 where: bonds (distance) C4'-P energy: -78.398 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -88.660 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -113.754 Dist. restrs. and SS energy: 3.862 (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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1337.141477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.141477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.129835 (E_RNA) where: Base-Base interactions energy: -961.140 where: short stacking energy: -393.838 Base-Backbone interact. energy: -1.530 local terms energy: -377.459476 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -109.892 Dist. restrs. and SS energy: 2.988 (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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1304.709562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.709562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.926040 (E_RNA) where: Base-Base interactions energy: -932.355 where: short stacking energy: -357.144 Base-Backbone interact. energy: -2.683 local terms energy: -370.887828 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -84.721 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -109.979 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1289.885878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.885878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.860660 (E_RNA) where: Base-Base interactions energy: -933.616 where: short stacking energy: -365.974 Base-Backbone interact. energy: -0.857 local terms energy: -357.387759 where: bonds (distance) C4'-P energy: -73.314 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -61.340 tors. eta vs tors. theta energy: -93.959 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1189.762952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.762952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.857157 (E_RNA) where: Base-Base interactions energy: -850.428 where: short stacking energy: -333.667 Base-Backbone interact. energy: 1.446 local terms energy: -344.875117 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -72.776 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1228.735545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.735545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.973023 (E_RNA) where: Base-Base interactions energy: -923.389 where: short stacking energy: -356.530 Base-Backbone interact. energy: 0.303 local terms energy: -308.887492 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -91.224 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1565.841489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.841489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.597100 (E_RNA) where: Base-Base interactions energy: -1114.844 where: short stacking energy: -445.316 Base-Backbone interact. energy: -1.879 local terms energy: -449.874293 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -81.611 flat angles C4'-P-C4' energy: -103.856 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -128.060 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1510.280855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.280855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.313304 (E_RNA) where: Base-Base interactions energy: -1092.835 where: short stacking energy: -420.045 Base-Backbone interact. energy: -2.340 local terms energy: -420.138221 where: bonds (distance) C4'-P energy: -69.535 bonds (distance) P-C4' energy: -84.574 flat angles C4'-P-C4' energy: -89.306 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -118.852 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1457.341919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.341919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.750485 (E_RNA) where: Base-Base interactions energy: -1040.090 where: short stacking energy: -418.485 Base-Backbone interact. energy: -0.529 local terms energy: -421.131501 where: bonds (distance) C4'-P energy: -75.883 bonds (distance) P-C4' energy: -72.002 flat angles C4'-P-C4' energy: -91.553 flat angles P-C4'-P energy: -65.042 tors. eta vs tors. theta energy: -116.651 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1405.991219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.991219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.383260 (E_RNA) where: Base-Base interactions energy: -1007.041 where: short stacking energy: -395.595 Base-Backbone interact. energy: 2.022 local terms energy: -401.363919 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -78.938 flat angles C4'-P-C4' energy: -86.094 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -111.686 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1401.192242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.192242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.927869 (E_RNA) where: Base-Base interactions energy: -990.612 where: short stacking energy: -403.830 Base-Backbone interact. energy: -2.354 local terms energy: -409.961509 where: bonds (distance) C4'-P energy: -73.604 bonds (distance) P-C4' energy: -74.471 flat angles C4'-P-C4' energy: -89.562 flat angles P-C4'-P energy: -62.384 tors. eta vs tors. theta energy: -109.941 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1365.447891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.447891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.068418 (E_RNA) where: Base-Base interactions energy: -971.566 where: short stacking energy: -390.682 Base-Backbone interact. energy: -1.195 local terms energy: -395.307477 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -86.506 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -118.551 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1345.562980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.562980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.581489 (E_RNA) where: Base-Base interactions energy: -955.829 where: short stacking energy: -390.341 Base-Backbone interact. energy: -1.070 local terms energy: -389.681566 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -92.854 flat angles P-C4'-P energy: -57.237 tors. eta vs tors. theta energy: -110.398 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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1299.110992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.110992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.319270 (E_RNA) where: Base-Base interactions energy: -939.663 where: short stacking energy: -365.808 Base-Backbone interact. energy: -0.683 local terms energy: -361.349016 where: bonds (distance) C4'-P energy: -78.198 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -95.383 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1262.872511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.872511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.195259 (E_RNA) where: Base-Base interactions energy: -901.307 where: short stacking energy: -338.828 Base-Backbone interact. energy: 2.349 local terms energy: -366.237386 where: bonds (distance) C4'-P energy: -69.596 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -82.439 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -93.790 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: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1163.744097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.744097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.235078 (E_RNA) where: Base-Base interactions energy: -850.888 where: short stacking energy: -337.154 Base-Backbone interact. energy: -0.251 local terms energy: -327.096193 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -75.014 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -88.572 Dist. restrs. and SS energy: 14.491 (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: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1577.823442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.823442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.949744 (E_RNA) where: Base-Base interactions energy: -1141.757 where: short stacking energy: -444.078 Base-Backbone interact. energy: -0.766 local terms energy: -436.426762 where: bonds (distance) C4'-P energy: -71.387 bonds (distance) P-C4' energy: -83.148 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -58.320 tors. eta vs tors. theta energy: -127.200 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1518.556118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.556118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.045535 (E_RNA) where: Base-Base interactions energy: -1075.681 where: short stacking energy: -427.150 Base-Backbone interact. energy: 0.923 local terms energy: -449.287239 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -99.357 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -64.915 tors. eta vs tors. theta energy: -123.815 Dist. restrs. and SS energy: 5.489 (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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1432.809268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.809268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.384839 (E_RNA) where: Base-Base interactions energy: -1023.028 where: short stacking energy: -411.230 Base-Backbone interact. energy: -2.072 local terms energy: -411.284666 where: bonds (distance) C4'-P energy: -68.702 bonds (distance) P-C4' energy: -80.015 flat angles C4'-P-C4' energy: -89.896 flat angles P-C4'-P energy: -61.160 tors. eta vs tors. theta energy: -111.512 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1403.958894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.958894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.470861 (E_RNA) where: Base-Base interactions energy: -1008.190 where: short stacking energy: -414.375 Base-Backbone interact. energy: -0.840 local terms energy: -396.440988 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -87.678 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -118.558 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1400.103247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.103247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.840637 (E_RNA) where: Base-Base interactions energy: -988.177 where: short stacking energy: -418.588 Base-Backbone interact. energy: -1.074 local terms energy: -412.589617 where: bonds (distance) C4'-P energy: -70.240 bonds (distance) P-C4' energy: -77.067 flat angles C4'-P-C4' energy: -90.601 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -120.239 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: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1384.830297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.830297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.326822 (E_RNA) where: Base-Base interactions energy: -988.657 where: short stacking energy: -404.889 Base-Backbone interact. energy: -0.148 local terms energy: -398.522140 where: bonds (distance) C4'-P energy: -80.231 bonds (distance) P-C4' energy: -66.108 flat angles C4'-P-C4' energy: -84.958 flat angles P-C4'-P energy: -64.183 tors. eta vs tors. theta energy: -103.042 Dist. restrs. and SS energy: 2.497 (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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1341.612050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.612050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.836311 (E_RNA) where: Base-Base interactions energy: -954.046 where: short stacking energy: -381.943 Base-Backbone interact. energy: -1.607 local terms energy: -387.184056 where: bonds (distance) C4'-P energy: -74.279 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -106.696 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1292.487152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.487152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.557764 (E_RNA) where: Base-Base interactions energy: -927.216 where: short stacking energy: -379.130 Base-Backbone interact. energy: 1.044 local terms energy: -372.385872 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -74.691 flat angles C4'-P-C4' energy: -77.759 flat angles P-C4'-P energy: -62.708 tors. eta vs tors. theta energy: -98.814 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1267.536323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.536323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.954499 (E_RNA) where: Base-Base interactions energy: -905.753 where: short stacking energy: -371.906 Base-Backbone interact. energy: -2.246 local terms energy: -362.777443 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -72.146 flat angles C4'-P-C4' energy: -89.352 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -104.518 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1179.036722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.036722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.859129 (E_RNA) where: Base-Base interactions energy: -863.686 where: short stacking energy: -346.236 Base-Backbone interact. energy: -0.675 local terms energy: -326.498920 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -53.654 tors. eta vs tors. theta energy: -93.303 Dist. restrs. and SS energy: 11.822 (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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1555.575106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.575106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.413310 (E_RNA) where: Base-Base interactions energy: -1118.414 where: short stacking energy: -429.991 Base-Backbone interact. energy: -1.654 local terms energy: -436.345030 where: bonds (distance) C4'-P energy: -75.153 bonds (distance) P-C4' energy: -90.313 flat angles C4'-P-C4' energy: -89.023 flat angles P-C4'-P energy: -63.544 tors. eta vs tors. theta energy: -118.312 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1532.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.910255 (E_RNA) where: Base-Base interactions energy: -1082.736 where: short stacking energy: -448.667 Base-Backbone interact. energy: -1.055 local terms energy: -453.119342 where: bonds (distance) C4'-P energy: -85.317 bonds (distance) P-C4' energy: -82.051 flat angles C4'-P-C4' energy: -95.919 flat angles P-C4'-P energy: -64.298 tors. eta vs tors. theta energy: -125.535 Dist. restrs. and SS energy: 4.738 (S_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: 44 Temperature: 1.000000 Total energy: -1444.514408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.514408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.825478 (E_RNA) where: Base-Base interactions energy: -1030.940 where: short stacking energy: -417.703 Base-Backbone interact. energy: 0.821 local terms energy: -422.707189 where: bonds (distance) C4'-P energy: -75.695 bonds (distance) P-C4' energy: -81.525 flat angles C4'-P-C4' energy: -88.185 flat angles P-C4'-P energy: -69.409 tors. eta vs tors. theta energy: -107.893 Dist. restrs. and SS energy: 8.311 (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: 44 Temperature: 1.050000 Total energy: -1414.282647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.282647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.671445 (E_RNA) where: Base-Base interactions energy: -1002.667 where: short stacking energy: -392.219 Base-Backbone interact. energy: -0.004 local terms energy: -413.000262 where: bonds (distance) C4'-P energy: -78.961 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -86.630 flat angles P-C4'-P energy: -66.885 tors. eta vs tors. theta energy: -110.234 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1374.309122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.309122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.676928 (E_RNA) where: Base-Base interactions energy: -981.663 where: short stacking energy: -400.936 Base-Backbone interact. energy: -0.936 local terms energy: -393.078497 where: bonds (distance) C4'-P energy: -62.523 bonds (distance) P-C4' energy: -90.063 flat angles C4'-P-C4' energy: -79.872 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -104.518 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1358.159082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.159082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.661853 (E_RNA) where: Base-Base interactions energy: -975.824 where: short stacking energy: -381.954 Base-Backbone interact. energy: 0.004 local terms energy: -383.841458 where: bonds (distance) C4'-P energy: -74.225 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -84.199 flat angles P-C4'-P energy: -58.332 tors. eta vs tors. theta energy: -105.837 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1325.311381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.311381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.929241 (E_RNA) where: Base-Base interactions energy: -940.471 where: short stacking energy: -372.224 Base-Backbone interact. energy: -0.993 local terms energy: -385.465183 where: bonds (distance) C4'-P energy: -76.568 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -75.188 flat angles P-C4'-P energy: -63.716 tors. eta vs tors. theta energy: -98.293 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1272.039556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.039556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.395395 (E_RNA) where: Base-Base interactions energy: -922.353 where: short stacking energy: -355.702 Base-Backbone interact. energy: 0.815 local terms energy: -351.857646 where: bonds (distance) C4'-P energy: -60.403 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -76.300 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -100.873 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: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1302.932905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.932905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.738159 (E_RNA) where: Base-Base interactions energy: -939.918 where: short stacking energy: -357.594 Base-Backbone interact. energy: -0.057 local terms energy: -364.763762 where: bonds (distance) C4'-P energy: -62.770 bonds (distance) P-C4' energy: -69.435 flat angles C4'-P-C4' energy: -79.712 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -97.951 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1145.975475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.975475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.450106 (E_RNA) where: Base-Base interactions energy: -830.499 where: short stacking energy: -325.352 Base-Backbone interact. energy: -0.581 local terms energy: -323.369939 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -79.920 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -86.261 Dist. restrs. and SS energy: 8.475 (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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1568.812957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.812957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.215043 (E_RNA) where: Base-Base interactions energy: -1124.560 where: short stacking energy: -430.313 Base-Backbone interact. energy: -1.829 local terms energy: -442.826259 where: bonds (distance) C4'-P energy: -83.090 bonds (distance) P-C4' energy: -86.054 flat angles C4'-P-C4' energy: -90.525 flat angles P-C4'-P energy: -61.947 tors. eta vs tors. theta energy: -121.210 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1509.544675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.544675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.683266 (E_RNA) where: Base-Base interactions energy: -1074.627 where: short stacking energy: -439.960 Base-Backbone interact. energy: -1.002 local terms energy: -438.054653 where: bonds (distance) C4'-P energy: -74.569 bonds (distance) P-C4' energy: -80.051 flat angles C4'-P-C4' energy: -92.169 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -122.753 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1467.586189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.586189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.046671 (E_RNA) where: Base-Base interactions energy: -1057.428 where: short stacking energy: -420.941 Base-Backbone interact. energy: 3.687 local terms energy: -419.305893 where: bonds (distance) C4'-P energy: -82.871 bonds (distance) P-C4' energy: -76.001 flat angles C4'-P-C4' energy: -85.902 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -118.267 Dist. restrs. and SS energy: 5.460 (S_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: -1417.276248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.276248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.831111 (E_RNA) where: Base-Base interactions energy: -1011.698 where: short stacking energy: -398.585 Base-Backbone interact. energy: -1.253 local terms energy: -404.880469 where: bonds (distance) C4'-P energy: -76.729 bonds (distance) P-C4' energy: -79.794 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -107.823 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1377.642216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.642216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.197650 (E_RNA) where: Base-Base interactions energy: -985.895 where: short stacking energy: -393.585 Base-Backbone interact. energy: -1.742 local terms energy: -392.157436 where: bonds (distance) C4'-P energy: -74.003 bonds (distance) P-C4' energy: -75.038 flat angles C4'-P-C4' energy: -86.955 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -104.487 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1365.837430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.837430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.316954 (E_RNA) where: Base-Base interactions energy: -989.209 where: short stacking energy: -392.421 Base-Backbone interact. energy: -0.477 local terms energy: -380.630908 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -66.097 flat angles C4'-P-C4' energy: -87.239 flat angles P-C4'-P energy: -62.402 tors. eta vs tors. theta energy: -103.808 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1334.436038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.436038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.167849 (E_RNA) where: Base-Base interactions energy: -978.972 where: short stacking energy: -395.899 Base-Backbone interact. energy: -1.026 local terms energy: -356.169727 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -116.100 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1289.960733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.960733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.648009 (E_RNA) where: Base-Base interactions energy: -920.375 where: short stacking energy: -366.252 Base-Backbone interact. energy: 0.404 local terms energy: -371.677086 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -53.554 tors. eta vs tors. theta energy: -96.416 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1288.566138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.566138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.498773 (E_RNA) where: Base-Base interactions energy: -948.323 where: short stacking energy: -360.416 Base-Backbone interact. energy: -1.429 local terms energy: -339.746650 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -72.621 flat angles C4'-P-C4' energy: -71.503 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -93.318 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1146.940400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.940400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.721176 (E_RNA) where: Base-Base interactions energy: -834.252 where: short stacking energy: -334.889 Base-Backbone interact. energy: -1.039 local terms energy: -323.430907 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -69.996 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: 11.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1527.351898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.351898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.241064 (E_RNA) where: Base-Base interactions energy: -1098.366 where: short stacking energy: -429.410 Base-Backbone interact. energy: -0.953 local terms energy: -431.921144 where: bonds (distance) C4'-P energy: -79.115 bonds (distance) P-C4' energy: -73.665 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -124.185 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1521.779574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.779574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.415193 (E_RNA) where: Base-Base interactions energy: -1108.585 where: short stacking energy: -422.867 Base-Backbone interact. energy: 2.105 local terms energy: -415.934825 where: bonds (distance) C4'-P energy: -67.120 bonds (distance) P-C4' energy: -80.053 flat angles C4'-P-C4' energy: -85.331 flat angles P-C4'-P energy: -69.415 tors. eta vs tors. theta energy: -114.015 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1444.799143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.799143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.570207 (E_RNA) where: Base-Base interactions energy: -1005.220 where: short stacking energy: -403.501 Base-Backbone interact. energy: -0.975 local terms energy: -439.375761 where: bonds (distance) C4'-P energy: -85.263 bonds (distance) P-C4' energy: -77.633 flat angles C4'-P-C4' energy: -94.070 flat angles P-C4'-P energy: -69.600 tors. eta vs tors. theta energy: -112.810 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: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1418.148257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.148257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.736642 (E_RNA) where: Base-Base interactions energy: -1026.568 where: short stacking energy: -391.890 Base-Backbone interact. energy: -0.554 local terms energy: -394.614653 where: bonds (distance) C4'-P energy: -78.952 bonds (distance) P-C4' energy: -71.260 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -114.114 Dist. restrs. and SS energy: 3.588 (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: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1379.510247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.510247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.436219 (E_RNA) where: Base-Base interactions energy: -969.761 where: short stacking energy: -398.673 Base-Backbone interact. energy: -0.547 local terms energy: -415.127450 where: bonds (distance) C4'-P energy: -76.956 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -93.328 flat angles P-C4'-P energy: -59.145 tors. eta vs tors. theta energy: -113.131 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1383.165708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.165708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.884403 (E_RNA) where: Base-Base interactions energy: -997.815 where: short stacking energy: -394.531 Base-Backbone interact. energy: -0.644 local terms energy: -385.425250 where: bonds (distance) C4'-P energy: -79.390 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -103.585 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: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1320.146481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.146481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.794057 (E_RNA) where: Base-Base interactions energy: -948.244 where: short stacking energy: -380.906 Base-Backbone interact. energy: 0.123 local terms energy: -376.307572 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -69.282 flat angles C4'-P-C4' energy: -81.997 flat angles P-C4'-P energy: -54.566 tors. eta vs tors. theta energy: -111.646 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1322.217120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.217120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.081068 (E_RNA) where: Base-Base interactions energy: -946.542 where: short stacking energy: -376.559 Base-Backbone interact. energy: 1.627 local terms energy: -378.165956 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -71.887 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -114.458 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1262.311817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.311817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.201865 (E_RNA) where: Base-Base interactions energy: -904.171 where: short stacking energy: -370.578 Base-Backbone interact. energy: -2.548 local terms energy: -357.879889 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -82.279 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -101.276 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1136.485752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.485752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.989010 (E_RNA) where: Base-Base interactions energy: -805.128 where: short stacking energy: -320.175 Base-Backbone interact. energy: 2.938 local terms energy: -342.798736 where: bonds (distance) C4'-P energy: -84.298 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -92.355 Dist. restrs. and SS energy: 8.503 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1548.969525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.969525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.293689 (E_RNA) where: Base-Base interactions energy: -1101.504 where: short stacking energy: -456.226 Base-Backbone interact. energy: -0.545 local terms energy: -451.244844 where: bonds (distance) C4'-P energy: -77.328 bonds (distance) P-C4' energy: -86.906 flat angles C4'-P-C4' energy: -90.972 flat angles P-C4'-P energy: -63.362 tors. eta vs tors. theta energy: -132.677 Dist. restrs. and SS energy: 4.324 (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: 47 Temperature: 0.950000 Total energy: -1546.155994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.155994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.635258 (E_RNA) where: Base-Base interactions energy: -1125.422 where: short stacking energy: -431.618 Base-Backbone interact. energy: 0.001 local terms energy: -421.215041 where: bonds (distance) C4'-P energy: -77.479 bonds (distance) P-C4' energy: -72.109 flat angles C4'-P-C4' energy: -98.985 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -118.922 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1440.625738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.625738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.326377 (E_RNA) where: Base-Base interactions energy: -1019.952 where: short stacking energy: -421.405 Base-Backbone interact. energy: -2.608 local terms energy: -421.412130 where: bonds (distance) C4'-P energy: -79.130 bonds (distance) P-C4' energy: -84.330 flat angles C4'-P-C4' energy: -91.836 flat angles P-C4'-P energy: -54.081 tors. eta vs tors. theta energy: -112.035 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1421.172056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.172056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.048579 (E_RNA) where: Base-Base interactions energy: -1037.237 where: short stacking energy: -402.663 Base-Backbone interact. energy: 1.209 local terms energy: -391.021057 where: bonds (distance) C4'-P energy: -71.432 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -86.196 flat angles P-C4'-P energy: -64.880 tors. eta vs tors. theta energy: -105.849 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1405.215164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.215164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.329372 (E_RNA) where: Base-Base interactions energy: -1020.409 where: short stacking energy: -413.754 Base-Backbone interact. energy: -0.500 local terms energy: -385.420707 where: bonds (distance) C4'-P energy: -70.573 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -74.782 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -120.125 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1333.193559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.193559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.093918 (E_RNA) where: Base-Base interactions energy: -952.703 where: short stacking energy: -374.232 Base-Backbone interact. energy: -0.208 local terms energy: -382.475601 where: bonds (distance) C4'-P energy: -73.298 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -75.490 flat angles P-C4'-P energy: -56.614 tors. eta vs tors. theta energy: -107.515 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1284.716154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.716154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.094529 (E_RNA) where: Base-Base interactions energy: -924.543 where: short stacking energy: -368.131 Base-Backbone interact. energy: -1.402 local terms energy: -369.209583 where: bonds (distance) C4'-P energy: -75.155 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -92.612 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1304.388443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.388443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.008073 (E_RNA) where: Base-Base interactions energy: -924.804 where: short stacking energy: -363.386 Base-Backbone interact. energy: 1.239 local terms energy: -382.443161 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -76.211 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -95.560 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1271.555023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.555023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.466153 (E_RNA) where: Base-Base interactions energy: -923.728 where: short stacking energy: -349.675 Base-Backbone interact. energy: 0.651 local terms energy: -351.779001 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -73.942 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -97.899 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1162.673951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.673951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.934529 (E_RNA) where: Base-Base interactions energy: -821.554 where: short stacking energy: -305.924 Base-Backbone interact. energy: 3.563 local terms energy: -350.943469 where: bonds (distance) C4'-P energy: -71.124 bonds (distance) P-C4' energy: -77.526 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -89.704 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1569.942494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.942494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.455405 (E_RNA) where: Base-Base interactions energy: -1117.611 where: short stacking energy: -464.081 Base-Backbone interact. energy: -0.984 local terms energy: -454.859948 where: bonds (distance) C4'-P energy: -83.608 bonds (distance) P-C4' energy: -78.051 flat angles C4'-P-C4' energy: -96.857 flat angles P-C4'-P energy: -62.018 tors. eta vs tors. theta energy: -134.326 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1552.982275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.982275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.213906 (E_RNA) where: Base-Base interactions energy: -1117.995 where: short stacking energy: -429.695 Base-Backbone interact. energy: -0.850 local terms energy: -434.369596 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -83.966 flat angles C4'-P-C4' energy: -100.413 flat angles P-C4'-P energy: -62.445 tors. eta vs tors. theta energy: -121.804 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1460.095786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.095786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.564893 (E_RNA) where: Base-Base interactions energy: -1036.564 where: short stacking energy: -403.066 Base-Backbone interact. energy: -1.391 local terms energy: -429.609856 where: bonds (distance) C4'-P energy: -74.951 bonds (distance) P-C4' energy: -89.572 flat angles C4'-P-C4' energy: -91.242 flat angles P-C4'-P energy: -65.313 tors. eta vs tors. theta energy: -108.531 Dist. restrs. and SS energy: 7.469 (S_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: 48 Temperature: 1.050000 Total energy: -1427.030832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.030832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.057004 (E_RNA) where: Base-Base interactions energy: -1011.190 where: short stacking energy: -419.615 Base-Backbone interact. energy: -1.178 local terms energy: -416.689334 where: bonds (distance) C4'-P energy: -75.906 bonds (distance) P-C4' energy: -85.999 flat angles C4'-P-C4' energy: -81.209 flat angles P-C4'-P energy: -56.981 tors. eta vs tors. theta energy: -116.594 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1343.970762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.970762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.158515 (E_RNA) where: Base-Base interactions energy: -972.384 where: short stacking energy: -398.145 Base-Backbone interact. energy: 0.391 local terms energy: -378.165176 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -68.828 flat angles C4'-P-C4' energy: -84.536 flat angles P-C4'-P energy: -55.870 tors. eta vs tors. theta energy: -104.014 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1343.362226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.362226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.539925 (E_RNA) where: Base-Base interactions energy: -945.464 where: short stacking energy: -376.643 Base-Backbone interact. energy: -0.621 local terms energy: -398.455508 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -79.389 flat angles C4'-P-C4' energy: -89.887 flat angles P-C4'-P energy: -53.111 tors. eta vs tors. theta energy: -107.490 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1314.576261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.576261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.064143 (E_RNA) where: Base-Base interactions energy: -933.511 where: short stacking energy: -385.503 Base-Backbone interact. energy: 0.269 local terms energy: -382.821676 where: bonds (distance) C4'-P energy: -76.431 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -83.751 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -104.363 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: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1284.944176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.944176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.530993 (E_RNA) where: Base-Base interactions energy: -921.695 where: short stacking energy: -355.243 Base-Backbone interact. energy: 1.235 local terms energy: -371.071221 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -70.553 flat angles C4'-P-C4' energy: -76.668 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -97.920 Dist. restrs. and SS energy: 6.587 (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: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1307.023113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.023113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.660289 (E_RNA) where: Base-Base interactions energy: -931.726 where: short stacking energy: -369.256 Base-Backbone interact. energy: -1.405 local terms energy: -375.529286 where: bonds (distance) C4'-P energy: -65.871 bonds (distance) P-C4' energy: -68.430 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -107.619 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1140.254851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.254851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.349127 (E_RNA) where: Base-Base interactions energy: -826.422 where: short stacking energy: -327.697 Base-Backbone interact. energy: 0.539 local terms energy: -323.466627 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -90.613 Dist. restrs. and SS energy: 9.094 (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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1585.807548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.807548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.789150 (E_RNA) where: Base-Base interactions energy: -1144.452 where: short stacking energy: -470.669 Base-Backbone interact. energy: -2.504 local terms energy: -444.832747 where: bonds (distance) C4'-P energy: -81.440 bonds (distance) P-C4' energy: -84.627 flat angles C4'-P-C4' energy: -88.780 flat angles P-C4'-P energy: -64.519 tors. eta vs tors. theta energy: -125.467 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1554.270501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.270501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.135155 (E_RNA) where: Base-Base interactions energy: -1110.648 where: short stacking energy: -435.863 Base-Backbone interact. energy: -0.407 local terms energy: -444.080754 where: bonds (distance) C4'-P energy: -80.083 bonds (distance) P-C4' energy: -83.694 flat angles C4'-P-C4' energy: -95.690 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -120.718 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1466.554645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.554645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.935014 (E_RNA) where: Base-Base interactions energy: -1058.588 where: short stacking energy: -412.976 Base-Backbone interact. energy: -2.100 local terms energy: -410.246120 where: bonds (distance) C4'-P energy: -69.382 bonds (distance) P-C4' energy: -86.808 flat angles C4'-P-C4' energy: -85.088 flat angles P-C4'-P energy: -60.308 tors. eta vs tors. theta energy: -108.660 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1401.355376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.355376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.916589 (E_RNA) where: Base-Base interactions energy: -1009.864 where: short stacking energy: -401.297 Base-Backbone interact. energy: -1.850 local terms energy: -392.202378 where: bonds (distance) C4'-P energy: -78.134 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -87.992 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -108.810 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1367.178427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.178427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.947084 (E_RNA) where: Base-Base interactions energy: -961.018 where: short stacking energy: -394.737 Base-Backbone interact. energy: -1.201 local terms energy: -406.727773 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -84.059 flat angles C4'-P-C4' energy: -87.449 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -109.592 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1339.894182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.894182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.919034 (E_RNA) where: Base-Base interactions energy: -956.463 where: short stacking energy: -370.750 Base-Backbone interact. energy: -0.937 local terms energy: -383.518399 where: bonds (distance) C4'-P energy: -70.017 bonds (distance) P-C4' energy: -68.797 flat angles C4'-P-C4' energy: -87.850 flat angles P-C4'-P energy: -53.352 tors. eta vs tors. theta energy: -103.503 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: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1338.580421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.580421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.187227 (E_RNA) where: Base-Base interactions energy: -966.768 where: short stacking energy: -377.159 Base-Backbone interact. energy: -0.062 local terms energy: -373.357349 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -107.527 Dist. restrs. and SS energy: 1.607 (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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1261.756247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.756247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.749917 (E_RNA) where: Base-Base interactions energy: -927.242 where: short stacking energy: -360.161 Base-Backbone interact. energy: -1.164 local terms energy: -334.343786 where: bonds (distance) C4'-P energy: -64.684 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -83.701 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -98.642 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: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1284.547982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.547982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.625384 (E_RNA) where: Base-Base interactions energy: -923.670 where: short stacking energy: -364.320 Base-Backbone interact. energy: 0.873 local terms energy: -362.829068 where: bonds (distance) C4'-P energy: -72.387 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -77.173 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -101.026 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: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1170.140160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.140160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.116137 (E_RNA) where: Base-Base interactions energy: -842.722 where: short stacking energy: -339.453 Base-Backbone interact. energy: 4.212 local terms energy: -340.606014 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -90.911 Dist. restrs. and SS energy: 8.976 (S_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: 50 Temperature: 0.900000 Total energy: -1569.743813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.743813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.595635 (E_RNA) where: Base-Base interactions energy: -1141.754 where: short stacking energy: -456.725 Base-Backbone interact. energy: -1.215 local terms energy: -433.626561 where: bonds (distance) C4'-P energy: -79.655 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -95.902 flat angles P-C4'-P energy: -63.774 tors. eta vs tors. theta energy: -124.709 Dist. restrs. and SS energy: 6.852 (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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1535.524712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.524712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.669422 (E_RNA) where: Base-Base interactions energy: -1095.542 where: short stacking energy: -434.551 Base-Backbone interact. energy: -1.089 local terms energy: -440.039159 where: bonds (distance) C4'-P energy: -77.791 bonds (distance) P-C4' energy: -79.607 flat angles C4'-P-C4' energy: -97.132 flat angles P-C4'-P energy: -65.321 tors. eta vs tors. theta energy: -120.188 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1482.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.788152 (E_RNA) where: Base-Base interactions energy: -1056.439 where: short stacking energy: -420.271 Base-Backbone interact. energy: -0.736 local terms energy: -430.612625 where: bonds (distance) C4'-P energy: -74.952 bonds (distance) P-C4' energy: -82.034 flat angles C4'-P-C4' energy: -88.610 flat angles P-C4'-P energy: -69.613 tors. eta vs tors. theta energy: -115.403 Dist. restrs. and SS energy: 5.639 (S_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: 50 Temperature: 1.050000 Total energy: -1392.615422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.615422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.808891 (E_RNA) where: Base-Base interactions energy: -983.911 where: short stacking energy: -408.331 Base-Backbone interact. energy: -0.883 local terms energy: -410.015342 where: bonds (distance) C4'-P energy: -75.501 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -79.365 flat angles P-C4'-P energy: -67.582 tors. eta vs tors. theta energy: -112.929 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1355.203400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.203400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.036988 (E_RNA) where: Base-Base interactions energy: -956.132 where: short stacking energy: -401.055 Base-Backbone interact. energy: -0.097 local terms energy: -400.808030 where: bonds (distance) C4'-P energy: -80.056 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -86.771 flat angles P-C4'-P energy: -59.945 tors. eta vs tors. theta energy: -106.710 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1335.742338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.742338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.132273 (E_RNA) where: Base-Base interactions energy: -969.576 where: short stacking energy: -380.405 Base-Backbone interact. energy: 2.019 local terms energy: -368.575195 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -81.557 flat angles P-C4'-P energy: -57.576 tors. eta vs tors. theta energy: -101.049 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1338.810912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.810912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.490773 (E_RNA) where: Base-Base interactions energy: -958.249 where: short stacking energy: -376.069 Base-Backbone interact. energy: -1.164 local terms energy: -383.077454 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -82.596 flat angles P-C4'-P energy: -57.060 tors. eta vs tors. theta energy: -108.866 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1320.692920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.692920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.949656 (E_RNA) where: Base-Base interactions energy: -954.696 where: short stacking energy: -388.567 Base-Backbone interact. energy: 0.168 local terms energy: -367.421123 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -79.623 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -104.500 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: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1276.476040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.476040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.547943 (E_RNA) where: Base-Base interactions energy: -915.184 where: short stacking energy: -354.918 Base-Backbone interact. energy: -0.600 local terms energy: -361.764492 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -70.849 flat angles C4'-P-C4' energy: -81.773 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -97.420 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1135.158356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.158356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.086232 (E_RNA) where: Base-Base interactions energy: -844.567 where: short stacking energy: -330.678 Base-Backbone interact. energy: 1.637 local terms energy: -301.156327 where: bonds (distance) C4'-P energy: -54.721 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: 8.928 (S_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: 51 Temperature: 0.900000 Total energy: -1563.614286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.614286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.847158 (E_RNA) where: Base-Base interactions energy: -1129.183 where: short stacking energy: -457.099 Base-Backbone interact. energy: -1.848 local terms energy: -436.816847 where: bonds (distance) C4'-P energy: -75.493 bonds (distance) P-C4' energy: -74.060 flat angles C4'-P-C4' energy: -91.686 flat angles P-C4'-P energy: -63.150 tors. eta vs tors. theta energy: -132.429 Dist. restrs. and SS energy: 4.233 (S_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: -1499.213406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.213406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.017287 (E_RNA) where: Base-Base interactions energy: -1072.078 where: short stacking energy: -435.269 Base-Backbone interact. energy: -1.801 local terms energy: -433.138098 where: bonds (distance) C4'-P energy: -84.551 bonds (distance) P-C4' energy: -80.047 flat angles C4'-P-C4' energy: -89.665 flat angles P-C4'-P energy: -61.360 tors. eta vs tors. theta energy: -117.516 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1525.840280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.840280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.199719 (E_RNA) where: Base-Base interactions energy: -1109.510 where: short stacking energy: -426.756 Base-Backbone interact. energy: 3.278 local terms energy: -419.967478 where: bonds (distance) C4'-P energy: -90.198 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -91.972 flat angles P-C4'-P energy: -59.250 tors. eta vs tors. theta energy: -112.571 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1400.314798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.314798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.185409 (E_RNA) where: Base-Base interactions energy: -989.284 where: short stacking energy: -396.217 Base-Backbone interact. energy: -0.675 local terms energy: -411.226809 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -71.821 flat angles C4'-P-C4' energy: -92.851 flat angles P-C4'-P energy: -57.218 tors. eta vs tors. theta energy: -117.730 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1396.905999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.905999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.094215 (E_RNA) where: Base-Base interactions energy: -998.830 where: short stacking energy: -412.260 Base-Backbone interact. energy: 2.778 local terms energy: -405.042472 where: bonds (distance) C4'-P energy: -74.417 bonds (distance) P-C4' energy: -70.506 flat angles C4'-P-C4' energy: -91.368 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -111.388 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1345.579273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.579273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.568196 (E_RNA) where: Base-Base interactions energy: -957.683 where: short stacking energy: -395.409 Base-Backbone interact. energy: -0.933 local terms energy: -388.951792 where: bonds (distance) C4'-P energy: -82.340 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -82.643 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -104.280 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1330.640173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.640173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.514302 (E_RNA) where: Base-Base interactions energy: -959.580 where: short stacking energy: -367.680 Base-Backbone interact. energy: -1.044 local terms energy: -370.890096 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -79.321 flat angles C4'-P-C4' energy: -84.427 flat angles P-C4'-P energy: -52.780 tors. eta vs tors. theta energy: -104.775 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: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1308.858760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.858760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.700259 (E_RNA) where: Base-Base interactions energy: -944.862 where: short stacking energy: -360.612 Base-Backbone interact. energy: 0.116 local terms energy: -364.954655 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -80.872 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -106.649 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1267.547270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.547270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.941093 (E_RNA) where: Base-Base interactions energy: -913.535 where: short stacking energy: -361.985 Base-Backbone interact. energy: -0.683 local terms energy: -354.722892 where: bonds (distance) C4'-P energy: -62.217 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -86.572 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -97.237 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1148.900043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.900043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.476343 (E_RNA) where: Base-Base interactions energy: -836.169 where: short stacking energy: -337.950 Base-Backbone interact. energy: 1.091 local terms energy: -324.398433 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -87.505 Dist. restrs. and SS energy: 10.576 (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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1555.455503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.455503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.130912 (E_RNA) where: Base-Base interactions energy: -1117.594 where: short stacking energy: -445.520 Base-Backbone interact. energy: -1.193 local terms energy: -440.344025 where: bonds (distance) C4'-P energy: -84.776 bonds (distance) P-C4' energy: -72.660 flat angles C4'-P-C4' energy: -94.916 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -130.995 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1499.175115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.175115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.649712 (E_RNA) where: Base-Base interactions energy: -1065.015 where: short stacking energy: -434.528 Base-Backbone interact. energy: -0.622 local terms energy: -439.013114 where: bonds (distance) C4'-P energy: -78.554 bonds (distance) P-C4' energy: -82.356 flat angles C4'-P-C4' energy: -90.105 flat angles P-C4'-P energy: -66.398 tors. eta vs tors. theta energy: -121.600 Dist. restrs. and SS energy: 5.475 (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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1509.457014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.457014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.146768 (E_RNA) where: Base-Base interactions energy: -1090.428 where: short stacking energy: -423.627 Base-Backbone interact. energy: -0.093 local terms energy: -419.624982 where: bonds (distance) C4'-P energy: -77.950 bonds (distance) P-C4' energy: -77.126 flat angles C4'-P-C4' energy: -89.765 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -111.392 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1396.107604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.107604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.270339 (E_RNA) where: Base-Base interactions energy: -980.162 where: short stacking energy: -403.366 Base-Backbone interact. energy: -0.829 local terms energy: -419.279100 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -83.042 flat angles C4'-P-C4' energy: -89.531 flat angles P-C4'-P energy: -64.418 tors. eta vs tors. theta energy: -118.230 Dist. restrs. and SS energy: 4.163 (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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1353.846196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.846196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.077281 (E_RNA) where: Base-Base interactions energy: -973.090 where: short stacking energy: -393.381 Base-Backbone interact. energy: -0.857 local terms energy: -381.131079 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -76.153 flat angles C4'-P-C4' energy: -87.489 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -107.770 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1343.242844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.242844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.618006 (E_RNA) where: Base-Base interactions energy: -975.699 where: short stacking energy: -389.552 Base-Backbone interact. energy: -1.142 local terms energy: -367.937347 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -79.908 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -103.051 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1323.129699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.129699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.511925 (E_RNA) where: Base-Base interactions energy: -945.858 where: short stacking energy: -382.069 Base-Backbone interact. energy: -1.870 local terms energy: -376.783973 where: bonds (distance) C4'-P energy: -65.754 bonds (distance) P-C4' energy: -72.856 flat angles C4'-P-C4' energy: -85.532 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -101.399 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1279.985583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.985583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.163908 (E_RNA) where: Base-Base interactions energy: -936.199 where: short stacking energy: -374.112 Base-Backbone interact. energy: -3.451 local terms energy: -341.513989 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -82.954 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -93.664 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1240.171860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.171860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.600773 (E_RNA) where: Base-Base interactions energy: -902.286 where: short stacking energy: -358.031 Base-Backbone interact. energy: -1.157 local terms energy: -341.158035 where: bonds (distance) C4'-P energy: -55.848 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -76.753 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -100.236 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1188.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.255216 (E_RNA) where: Base-Base interactions energy: -849.356 where: short stacking energy: -338.154 Base-Backbone interact. energy: -1.825 local terms energy: -344.074704 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -77.446 flat angles C4'-P-C4' energy: -67.362 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: 6.706 (S_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: 53 Temperature: 0.900000 Total energy: -1558.762859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.762859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.405213 (E_RNA) where: Base-Base interactions energy: -1109.903 where: short stacking energy: -424.045 Base-Backbone interact. energy: -0.644 local terms energy: -448.858231 where: bonds (distance) C4'-P energy: -84.661 bonds (distance) P-C4' energy: -85.492 flat angles C4'-P-C4' energy: -96.679 flat angles P-C4'-P energy: -58.956 tors. eta vs tors. theta energy: -123.070 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: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1523.962366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.962366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.719762 (E_RNA) where: Base-Base interactions energy: -1106.216 where: short stacking energy: -427.577 Base-Backbone interact. energy: -0.566 local terms energy: -417.937855 where: bonds (distance) C4'-P energy: -69.767 bonds (distance) P-C4' energy: -70.957 flat angles C4'-P-C4' energy: -91.156 flat angles P-C4'-P energy: -71.202 tors. eta vs tors. theta energy: -114.856 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1473.130241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.130241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.783363 (E_RNA) where: Base-Base interactions energy: -1053.890 where: short stacking energy: -423.213 Base-Backbone interact. energy: 1.791 local terms energy: -427.684771 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -80.185 flat angles C4'-P-C4' energy: -92.663 flat angles P-C4'-P energy: -68.966 tors. eta vs tors. theta energy: -117.979 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1397.192771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.192771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.196143 (E_RNA) where: Base-Base interactions energy: -988.704 where: short stacking energy: -409.484 Base-Backbone interact. energy: 1.109 local terms energy: -410.600849 where: bonds (distance) C4'-P energy: -75.705 bonds (distance) P-C4' energy: -73.913 flat angles C4'-P-C4' energy: -92.038 flat angles P-C4'-P energy: -61.136 tors. eta vs tors. theta energy: -107.810 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1378.032344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.032344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.126978 (E_RNA) where: Base-Base interactions energy: -991.955 where: short stacking energy: -405.092 Base-Backbone interact. energy: 0.746 local terms energy: -389.169165 where: bonds (distance) C4'-P energy: -75.711 bonds (distance) P-C4' energy: -75.346 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -58.902 tors. eta vs tors. theta energy: -105.804 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1351.383270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.383270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.008805 (E_RNA) where: Base-Base interactions energy: -956.799 where: short stacking energy: -380.265 Base-Backbone interact. energy: -0.583 local terms energy: -394.694145 where: bonds (distance) C4'-P energy: -74.040 bonds (distance) P-C4' energy: -78.371 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -52.696 tors. eta vs tors. theta energy: -102.151 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1323.693590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.693590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.655419 (E_RNA) where: Base-Base interactions energy: -953.312 where: short stacking energy: -383.197 Base-Backbone interact. energy: -0.090 local terms energy: -371.253200 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -74.631 flat angles C4'-P-C4' energy: -71.333 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -110.322 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1298.418447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.418447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.756728 (E_RNA) where: Base-Base interactions energy: -944.575 where: short stacking energy: -369.474 Base-Backbone interact. energy: 0.275 local terms energy: -356.457360 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -79.951 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -105.813 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1241.032406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.628416 (E_RNA) where: Base-Base interactions energy: -882.029 where: short stacking energy: -355.063 Base-Backbone interact. energy: 0.710 local terms energy: -365.309853 where: bonds (distance) C4'-P energy: -68.921 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -82.436 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -98.228 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1157.225660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.225660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.974868 (E_RNA) where: Base-Base interactions energy: -817.006 where: short stacking energy: -307.939 Base-Backbone interact. energy: -0.028 local terms energy: -346.941391 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -78.864 flat angles C4'-P-C4' energy: -73.021 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -79.932 Dist. restrs. and SS energy: 6.749 (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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1555.953189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.953189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.749197 (E_RNA) where: Base-Base interactions energy: -1110.824 where: short stacking energy: -420.087 Base-Backbone interact. energy: -2.086 local terms energy: -443.839843 where: bonds (distance) C4'-P energy: -78.326 bonds (distance) P-C4' energy: -85.077 flat angles C4'-P-C4' energy: -90.226 flat angles P-C4'-P energy: -73.302 tors. eta vs tors. theta energy: -116.909 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1532.376130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.376130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.239989 (E_RNA) where: Base-Base interactions energy: -1073.423 where: short stacking energy: -427.919 Base-Backbone interact. energy: -2.154 local terms energy: -457.663244 where: bonds (distance) C4'-P energy: -74.077 bonds (distance) P-C4' energy: -83.916 flat angles C4'-P-C4' energy: -92.932 flat angles P-C4'-P energy: -76.237 tors. eta vs tors. theta energy: -130.502 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: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1454.621368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.621368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.647220 (E_RNA) where: Base-Base interactions energy: -1030.729 where: short stacking energy: -410.969 Base-Backbone interact. energy: -1.068 local terms energy: -428.850663 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -83.984 flat angles C4'-P-C4' energy: -94.244 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -114.277 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1396.796878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.796878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.681723 (E_RNA) where: Base-Base interactions energy: -986.345 where: short stacking energy: -385.751 Base-Backbone interact. energy: -1.179 local terms energy: -410.157944 where: bonds (distance) C4'-P energy: -76.060 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -86.713 flat angles P-C4'-P energy: -63.203 tors. eta vs tors. theta energy: -102.505 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1391.417675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.417675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.672896 (E_RNA) where: Base-Base interactions energy: -989.558 where: short stacking energy: -415.567 Base-Backbone interact. energy: -0.711 local terms energy: -404.619675 where: bonds (distance) C4'-P energy: -75.116 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -89.477 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -113.671 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1349.475673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.475673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.022870 (E_RNA) where: Base-Base interactions energy: -958.825 where: short stacking energy: -382.294 Base-Backbone interact. energy: -2.198 local terms energy: -390.943902 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -71.839 flat angles C4'-P-C4' energy: -82.627 flat angles P-C4'-P energy: -60.647 tors. eta vs tors. theta energy: -110.931 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1321.829871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.829871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.863379 (E_RNA) where: Base-Base interactions energy: -937.525 where: short stacking energy: -384.165 Base-Backbone interact. energy: -0.995 local terms energy: -385.343158 where: bonds (distance) C4'-P energy: -80.485 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -83.517 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -101.190 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1299.841974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.841974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.553681 (E_RNA) where: Base-Base interactions energy: -940.166 where: short stacking energy: -370.305 Base-Backbone interact. energy: 0.260 local terms energy: -361.647517 where: bonds (distance) C4'-P energy: -83.667 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -76.147 flat angles P-C4'-P energy: -48.614 tors. eta vs tors. theta energy: -92.370 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1266.229758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.229758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.862165 (E_RNA) where: Base-Base interactions energy: -896.355 where: short stacking energy: -353.585 Base-Backbone interact. energy: -1.113 local terms energy: -370.394151 where: bonds (distance) C4'-P energy: -69.683 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -59.669 tors. eta vs tors. theta energy: -99.100 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1147.979920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.979920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.196205 (E_RNA) where: Base-Base interactions energy: -813.902 where: short stacking energy: -324.782 Base-Backbone interact. energy: -0.311 local terms energy: -344.983251 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -84.109 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: 11.216 (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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1560.999218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.439417 (E_RNA) where: Base-Base interactions energy: -1119.823 where: short stacking energy: -449.030 Base-Backbone interact. energy: -2.569 local terms energy: -440.047770 where: bonds (distance) C4'-P energy: -79.639 bonds (distance) P-C4' energy: -86.588 flat angles C4'-P-C4' energy: -92.229 flat angles P-C4'-P energy: -60.490 tors. eta vs tors. theta energy: -121.102 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1529.260597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.260597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.781160 (E_RNA) where: Base-Base interactions energy: -1087.807 where: short stacking energy: -434.155 Base-Backbone interact. energy: -4.496 local terms energy: -438.478291 where: bonds (distance) C4'-P energy: -78.607 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -93.475 flat angles P-C4'-P energy: -66.117 tors. eta vs tors. theta energy: -126.763 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: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1455.614338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.614338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.675329 (E_RNA) where: Base-Base interactions energy: -1042.834 where: short stacking energy: -419.003 Base-Backbone interact. energy: 0.719 local terms energy: -420.560861 where: bonds (distance) C4'-P energy: -70.510 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -97.099 flat angles P-C4'-P energy: -56.073 tors. eta vs tors. theta energy: -120.546 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1411.290014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.290014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.440938 (E_RNA) where: Base-Base interactions energy: -1000.060 where: short stacking energy: -415.218 Base-Backbone interact. energy: -0.826 local terms energy: -411.554696 where: bonds (distance) C4'-P energy: -76.537 bonds (distance) P-C4' energy: -80.853 flat angles C4'-P-C4' energy: -83.377 flat angles P-C4'-P energy: -60.936 tors. eta vs tors. theta energy: -109.853 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1389.081916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.081916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.999260 (E_RNA) where: Base-Base interactions energy: -996.885 where: short stacking energy: -400.946 Base-Backbone interact. energy: -1.534 local terms energy: -393.579575 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -87.837 flat angles C4'-P-C4' energy: -77.456 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -111.162 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1366.832857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.832857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.130404 (E_RNA) where: Base-Base interactions energy: -982.576 where: short stacking energy: -399.264 Base-Backbone interact. energy: 0.498 local terms energy: -386.213255 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -81.356 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -58.276 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1309.366684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.366684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.484474 (E_RNA) where: Base-Base interactions energy: -938.008 where: short stacking energy: -368.711 Base-Backbone interact. energy: -1.191 local terms energy: -373.342247 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -72.879 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -103.995 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1315.472513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.472513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.883373 (E_RNA) where: Base-Base interactions energy: -947.492 where: short stacking energy: -386.300 Base-Backbone interact. energy: 0.164 local terms energy: -369.555546 where: bonds (distance) C4'-P energy: -69.386 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -55.763 tors. eta vs tors. theta energy: -101.689 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1271.974044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.974044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.177937 (E_RNA) where: Base-Base interactions energy: -911.997 where: short stacking energy: -364.947 Base-Backbone interact. energy: -0.284 local terms energy: -360.896491 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -82.055 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -106.792 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: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1174.006691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.006691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.654297 (E_RNA) where: Base-Base interactions energy: -857.241 where: short stacking energy: -335.432 Base-Backbone interact. energy: 2.247 local terms energy: -333.660034 where: bonds (distance) C4'-P energy: -71.877 bonds (distance) P-C4' energy: -63.160 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -80.612 Dist. restrs. and SS energy: 14.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1571.150208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.150208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.960065 (E_RNA) where: Base-Base interactions energy: -1135.765 where: short stacking energy: -438.457 Base-Backbone interact. energy: -1.302 local terms energy: -434.893455 where: bonds (distance) C4'-P energy: -76.239 bonds (distance) P-C4' energy: -85.351 flat angles C4'-P-C4' energy: -93.391 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -124.079 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: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1557.133065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.133065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.459953 (E_RNA) where: Base-Base interactions energy: -1102.714 where: short stacking energy: -449.659 Base-Backbone interact. energy: -0.555 local terms energy: -455.191290 where: bonds (distance) C4'-P energy: -73.823 bonds (distance) P-C4' energy: -94.956 flat angles C4'-P-C4' energy: -95.311 flat angles P-C4'-P energy: -69.630 tors. eta vs tors. theta energy: -121.472 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1451.045697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.045697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.608086 (E_RNA) where: Base-Base interactions energy: -1017.891 where: short stacking energy: -415.153 Base-Backbone interact. energy: -1.539 local terms energy: -432.282154 where: bonds (distance) C4'-P energy: -84.841 bonds (distance) P-C4' energy: -76.626 flat angles C4'-P-C4' energy: -94.854 flat angles P-C4'-P energy: -62.424 tors. eta vs tors. theta energy: -113.538 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1459.721437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.721437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.723022 (E_RNA) where: Base-Base interactions energy: -1036.296 where: short stacking energy: -426.642 Base-Backbone interact. energy: -1.992 local terms energy: -431.435076 where: bonds (distance) C4'-P energy: -78.852 bonds (distance) P-C4' energy: -80.966 flat angles C4'-P-C4' energy: -90.445 flat angles P-C4'-P energy: -64.835 tors. eta vs tors. theta energy: -116.336 Dist. restrs. and SS energy: 10.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1378.871478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.871478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.052656 (E_RNA) where: Base-Base interactions energy: -984.078 where: short stacking energy: -379.504 Base-Backbone interact. energy: -0.667 local terms energy: -395.567672 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -84.866 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -113.360 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1384.022075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.022075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.957194 (E_RNA) where: Base-Base interactions energy: -1009.014 where: short stacking energy: -416.276 Base-Backbone interact. energy: 1.920 local terms energy: -380.862808 where: bonds (distance) C4'-P energy: -79.370 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -109.430 Dist. restrs. and SS energy: 3.935 (S_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: 56 Temperature: 1.200000 Total energy: -1288.431883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.679983 (E_RNA) where: Base-Base interactions energy: -939.334 where: short stacking energy: -392.329 Base-Backbone interact. energy: 0.938 local terms energy: -356.442444 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -72.265 flat angles C4'-P-C4' energy: -79.893 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -95.434 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1283.497557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.497557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.199646 (E_RNA) where: Base-Base interactions energy: -915.943 where: short stacking energy: -372.571 Base-Backbone interact. energy: 0.068 local terms energy: -368.324054 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -73.683 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -102.705 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1279.762025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.762025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.265937 (E_RNA) where: Base-Base interactions energy: -935.674 where: short stacking energy: -376.492 Base-Backbone interact. energy: 2.613 local terms energy: -348.205060 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -85.110 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -104.452 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1150.043385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.043385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.492976 (E_RNA) where: Base-Base interactions energy: -843.630 where: short stacking energy: -341.587 Base-Backbone interact. energy: -1.343 local terms energy: -308.519836 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -81.175 Dist. restrs. and SS energy: 3.450 (S_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: 57 Temperature: 0.900000 Total energy: -1597.664864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.664864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.589579 (E_RNA) where: Base-Base interactions energy: -1135.674 where: short stacking energy: -439.612 Base-Backbone interact. energy: -1.117 local terms energy: -461.799245 where: bonds (distance) C4'-P energy: -81.146 bonds (distance) P-C4' energy: -88.654 flat angles C4'-P-C4' energy: -95.809 flat angles P-C4'-P energy: -69.532 tors. eta vs tors. theta energy: -126.659 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1519.414400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.414400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.846253 (E_RNA) where: Base-Base interactions energy: -1095.909 where: short stacking energy: -431.463 Base-Backbone interact. energy: -0.088 local terms energy: -424.849109 where: bonds (distance) C4'-P energy: -78.064 bonds (distance) P-C4' energy: -73.427 flat angles C4'-P-C4' energy: -87.621 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -123.586 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1431.461100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.461100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.267467 (E_RNA) where: Base-Base interactions energy: -1016.653 where: short stacking energy: -376.733 Base-Backbone interact. energy: 1.998 local terms energy: -417.612548 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -88.655 flat angles C4'-P-C4' energy: -90.442 flat angles P-C4'-P energy: -63.217 tors. eta vs tors. theta energy: -111.513 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1432.170434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.170434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.957474 (E_RNA) where: Base-Base interactions energy: -1018.617 where: short stacking energy: -419.413 Base-Backbone interact. energy: 0.735 local terms energy: -424.075213 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -81.556 flat angles C4'-P-C4' energy: -87.628 flat angles P-C4'-P energy: -61.084 tors. eta vs tors. theta energy: -119.575 Dist. restrs. and SS energy: 9.787 (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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1391.192213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.192213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.458463 (E_RNA) where: Base-Base interactions energy: -980.853 where: short stacking energy: -400.847 Base-Backbone interact. energy: -0.890 local terms energy: -410.715930 where: bonds (distance) C4'-P energy: -68.139 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -87.218 flat angles P-C4'-P energy: -64.007 tors. eta vs tors. theta energy: -110.483 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1339.567139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.567139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.101471 (E_RNA) where: Base-Base interactions energy: -955.902 where: short stacking energy: -363.351 Base-Backbone interact. energy: 6.228 local terms energy: -392.427757 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -85.318 flat angles C4'-P-C4' energy: -80.282 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -99.536 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1293.930688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.930688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.841311 (E_RNA) where: Base-Base interactions energy: -947.244 where: short stacking energy: -367.934 Base-Backbone interact. energy: 2.721 local terms energy: -350.318144 where: bonds (distance) C4'-P energy: -68.198 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -99.843 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1289.503493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.842052 (E_RNA) where: Base-Base interactions energy: -908.630 where: short stacking energy: -379.912 Base-Backbone interact. energy: 0.038 local terms energy: -384.250667 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -95.409 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -109.346 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1268.351841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.351841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.962164 (E_RNA) where: Base-Base interactions energy: -925.379 where: short stacking energy: -364.340 Base-Backbone interact. energy: 0.316 local terms energy: -344.899472 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -82.017 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -91.396 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1143.578150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.578150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.148360 (E_RNA) where: Base-Base interactions energy: -838.277 where: short stacking energy: -326.933 Base-Backbone interact. energy: 0.205 local terms energy: -315.076040 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -78.296 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: 9.570 (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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1583.138033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.138033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.904530 (E_RNA) where: Base-Base interactions energy: -1113.259 where: short stacking energy: -449.226 Base-Backbone interact. energy: -1.853 local terms energy: -468.792893 where: bonds (distance) C4'-P energy: -78.771 bonds (distance) P-C4' energy: -95.716 flat angles C4'-P-C4' energy: -98.507 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -132.143 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: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1520.653585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.653585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.422980 (E_RNA) where: Base-Base interactions energy: -1090.948 where: short stacking energy: -435.891 Base-Backbone interact. energy: -0.412 local terms energy: -431.062402 where: bonds (distance) C4'-P energy: -72.227 bonds (distance) P-C4' energy: -86.061 flat angles C4'-P-C4' energy: -82.562 flat angles P-C4'-P energy: -66.575 tors. eta vs tors. theta energy: -123.637 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1443.721801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.721801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.804971 (E_RNA) where: Base-Base interactions energy: -1028.627 where: short stacking energy: -431.242 Base-Backbone interact. energy: -0.671 local terms energy: -423.506964 where: bonds (distance) C4'-P energy: -86.571 bonds (distance) P-C4' energy: -72.852 flat angles C4'-P-C4' energy: -84.469 flat angles P-C4'-P energy: -63.122 tors. eta vs tors. theta energy: -116.494 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1400.593071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.593071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.046551 (E_RNA) where: Base-Base interactions energy: -998.016 where: short stacking energy: -407.607 Base-Backbone interact. energy: -0.765 local terms energy: -402.265420 where: bonds (distance) C4'-P energy: -75.515 bonds (distance) P-C4' energy: -72.420 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -110.188 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: 58 Temperature: 1.100000 Total energy: -1394.898160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.898160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.429572 (E_RNA) where: Base-Base interactions energy: -1001.451 where: short stacking energy: -401.967 Base-Backbone interact. energy: 0.281 local terms energy: -394.310386 where: bonds (distance) C4'-P energy: -65.851 bonds (distance) P-C4' energy: -85.320 flat angles C4'-P-C4' energy: -87.694 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -110.185 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1357.477384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.477384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.948711 (E_RNA) where: Base-Base interactions energy: -992.762 where: short stacking energy: -408.852 Base-Backbone interact. energy: -1.273 local terms energy: -364.913403 where: bonds (distance) C4'-P energy: -65.863 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -110.204 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1315.542377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.542377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.576077 (E_RNA) where: Base-Base interactions energy: -943.135 where: short stacking energy: -375.982 Base-Backbone interact. energy: -1.793 local terms energy: -373.648531 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -78.447 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -98.057 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1298.068984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.068984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.291298 (E_RNA) where: Base-Base interactions energy: -936.314 where: short stacking energy: -340.797 Base-Backbone interact. energy: -1.246 local terms energy: -361.731160 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -70.104 flat angles C4'-P-C4' energy: -92.450 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -87.615 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1259.355431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.355431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.942530 (E_RNA) where: Base-Base interactions energy: -901.357 where: short stacking energy: -340.980 Base-Backbone interact. energy: 4.865 local terms energy: -369.724216 where: bonds (distance) C4'-P energy: -67.950 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -80.956 flat angles P-C4'-P energy: -58.493 tors. eta vs tors. theta energy: -89.765 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1154.149802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.149802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.086616 (E_RNA) where: Base-Base interactions energy: -834.074 where: short stacking energy: -318.206 Base-Backbone interact. energy: 4.688 local terms energy: -336.701144 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -57.046 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: 11.937 (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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1570.307915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.307915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.850732 (E_RNA) where: Base-Base interactions energy: -1132.394 where: short stacking energy: -434.775 Base-Backbone interact. energy: -0.724 local terms energy: -437.732691 where: bonds (distance) C4'-P energy: -79.335 bonds (distance) P-C4' energy: -75.708 flat angles C4'-P-C4' energy: -96.794 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -128.153 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: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1515.771393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.771393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.189526 (E_RNA) where: Base-Base interactions energy: -1063.919 where: short stacking energy: -432.973 Base-Backbone interact. energy: -0.319 local terms energy: -452.950839 where: bonds (distance) C4'-P energy: -84.362 bonds (distance) P-C4' energy: -82.628 flat angles C4'-P-C4' energy: -88.943 flat angles P-C4'-P energy: -70.778 tors. eta vs tors. theta energy: -126.240 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1484.718852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.718852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.188798 (E_RNA) where: Base-Base interactions energy: -1058.642 where: short stacking energy: -419.360 Base-Backbone interact. energy: 3.857 local terms energy: -436.404144 where: bonds (distance) C4'-P energy: -90.463 bonds (distance) P-C4' energy: -79.684 flat angles C4'-P-C4' energy: -85.146 flat angles P-C4'-P energy: -61.580 tors. eta vs tors. theta energy: -119.531 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1419.910292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.910292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.758182 (E_RNA) where: Base-Base interactions energy: -1009.947 where: short stacking energy: -405.933 Base-Backbone interact. energy: 0.828 local terms energy: -411.639398 where: bonds (distance) C4'-P energy: -85.997 bonds (distance) P-C4' energy: -78.640 flat angles C4'-P-C4' energy: -82.173 flat angles P-C4'-P energy: -55.244 tors. eta vs tors. theta energy: -109.585 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1389.531310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.531310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.993241 (E_RNA) where: Base-Base interactions energy: -998.516 where: short stacking energy: -396.764 Base-Backbone interact. energy: 1.100 local terms energy: -393.577104 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -78.604 flat angles C4'-P-C4' energy: -83.279 flat angles P-C4'-P energy: -65.036 tors. eta vs tors. theta energy: -105.309 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1359.384326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.384326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.027289 (E_RNA) where: Base-Base interactions energy: -971.180 where: short stacking energy: -386.276 Base-Backbone interact. energy: -1.022 local terms energy: -387.825498 where: bonds (distance) C4'-P energy: -75.825 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -87.653 flat angles P-C4'-P energy: -56.066 tors. eta vs tors. theta energy: -108.735 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1300.634609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.634609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.627438 (E_RNA) where: Base-Base interactions energy: -914.745 where: short stacking energy: -363.736 Base-Backbone interact. energy: 1.910 local terms energy: -389.792208 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -82.062 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -56.766 tors. eta vs tors. theta energy: -101.659 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1301.473178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.473178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.239801 (E_RNA) where: Base-Base interactions energy: -940.230 where: short stacking energy: -369.347 Base-Backbone interact. energy: 2.294 local terms energy: -364.799931 where: bonds (distance) C4'-P energy: -71.174 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -50.594 tors. eta vs tors. theta energy: -102.665 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1269.038664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.038664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.034748 (E_RNA) where: Base-Base interactions energy: -919.078 where: short stacking energy: -353.038 Base-Backbone interact. energy: -1.014 local terms energy: -349.943073 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -76.788 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -99.523 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: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1128.032563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.032563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.220944 (E_RNA) where: Base-Base interactions energy: -821.732 where: short stacking energy: -316.510 Base-Backbone interact. energy: 0.185 local terms energy: -316.673982 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -76.067 flat angles P-C4'-P energy: -51.136 tors. eta vs tors. theta energy: -76.166 Dist. restrs. and SS energy: 10.188 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1597.878428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.878428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.181128 (E_RNA) where: Base-Base interactions energy: -1139.137 where: short stacking energy: -447.451 Base-Backbone interact. energy: -3.674 local terms energy: -455.370712 where: bonds (distance) C4'-P energy: -85.965 bonds (distance) P-C4' energy: -86.053 flat angles C4'-P-C4' energy: -92.441 flat angles P-C4'-P energy: -63.828 tors. eta vs tors. theta energy: -127.083 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1515.230256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.230256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.945153 (E_RNA) where: Base-Base interactions energy: -1089.840 where: short stacking energy: -427.662 Base-Backbone interact. energy: 0.640 local terms energy: -432.745521 where: bonds (distance) C4'-P energy: -70.228 bonds (distance) P-C4' energy: -83.755 flat angles C4'-P-C4' energy: -91.173 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -126.621 Dist. restrs. and SS energy: 6.715 (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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1485.035252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.035252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.855186 (E_RNA) where: Base-Base interactions energy: -1075.945 where: short stacking energy: -424.061 Base-Backbone interact. energy: -1.049 local terms energy: -411.861150 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -75.937 flat angles C4'-P-C4' energy: -94.330 flat angles P-C4'-P energy: -63.301 tors. eta vs tors. theta energy: -108.850 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1406.302818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.302818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.446208 (E_RNA) where: Base-Base interactions energy: -988.460 where: short stacking energy: -400.360 Base-Backbone interact. energy: 2.462 local terms energy: -421.448280 where: bonds (distance) C4'-P energy: -85.376 bonds (distance) P-C4' energy: -76.304 flat angles C4'-P-C4' energy: -90.248 flat angles P-C4'-P energy: -57.075 tors. eta vs tors. theta energy: -112.445 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1381.934910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.934910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.343124 (E_RNA) where: Base-Base interactions energy: -982.416 where: short stacking energy: -400.633 Base-Backbone interact. energy: -1.334 local terms energy: -402.593234 where: bonds (distance) C4'-P energy: -76.252 bonds (distance) P-C4' energy: -72.543 flat angles C4'-P-C4' energy: -87.229 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -112.275 Dist. restrs. and SS energy: 4.408 (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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1341.721697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.721697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.177640 (E_RNA) where: Base-Base interactions energy: -964.463 where: short stacking energy: -387.300 Base-Backbone interact. energy: -2.005 local terms energy: -375.709481 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -108.309 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1328.817039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.817039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.894958 (E_RNA) where: Base-Base interactions energy: -964.796 where: short stacking energy: -381.329 Base-Backbone interact. energy: -0.989 local terms energy: -364.109446 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -89.776 flat angles P-C4'-P energy: -48.553 tors. eta vs tors. theta energy: -102.522 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1277.685113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.685113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.690733 (E_RNA) where: Base-Base interactions energy: -913.194 where: short stacking energy: -362.213 Base-Backbone interact. energy: -0.893 local terms energy: -371.604126 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -59.780 tors. eta vs tors. theta energy: -102.846 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1259.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.108150 (E_RNA) where: Base-Base interactions energy: -931.877 where: short stacking energy: -365.033 Base-Backbone interact. energy: -1.196 local terms energy: -335.035176 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -68.943 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -88.144 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1154.136868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.136868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.294609 (E_RNA) where: Base-Base interactions energy: -838.268 where: short stacking energy: -317.710 Base-Backbone interact. energy: -1.134 local terms energy: -324.892688 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -61.313 flat angles C4'-P-C4' energy: -73.276 flat angles P-C4'-P energy: -62.842 tors. eta vs tors. theta energy: -69.925 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1591.498482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.498482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.039087 (E_RNA) where: Base-Base interactions energy: -1128.505 where: short stacking energy: -443.499 Base-Backbone interact. energy: 1.412 local terms energy: -464.946049 where: bonds (distance) C4'-P energy: -78.999 bonds (distance) P-C4' energy: -83.032 flat angles C4'-P-C4' energy: -104.338 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -131.181 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: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1513.741548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.741548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.925228 (E_RNA) where: Base-Base interactions energy: -1100.656 where: short stacking energy: -436.781 Base-Backbone interact. energy: -0.685 local terms energy: -419.583979 where: bonds (distance) C4'-P energy: -81.063 bonds (distance) P-C4' energy: -69.541 flat angles C4'-P-C4' energy: -86.701 flat angles P-C4'-P energy: -54.184 tors. eta vs tors. theta energy: -128.095 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1474.358682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.358682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.323533 (E_RNA) where: Base-Base interactions energy: -1051.795 where: short stacking energy: -407.557 Base-Backbone interact. energy: -1.511 local terms energy: -426.017973 where: bonds (distance) C4'-P energy: -81.377 bonds (distance) P-C4' energy: -77.232 flat angles C4'-P-C4' energy: -92.507 flat angles P-C4'-P energy: -59.530 tors. eta vs tors. theta energy: -115.371 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1420.585323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.585323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.553607 (E_RNA) where: Base-Base interactions energy: -1008.905 where: short stacking energy: -412.170 Base-Backbone interact. energy: 0.939 local terms energy: -413.588585 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -83.739 flat angles C4'-P-C4' energy: -84.276 flat angles P-C4'-P energy: -63.913 tors. eta vs tors. theta energy: -116.942 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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1371.887615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.887615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.747896 (E_RNA) where: Base-Base interactions energy: -981.823 where: short stacking energy: -393.953 Base-Backbone interact. energy: 0.963 local terms energy: -395.887936 where: bonds (distance) C4'-P energy: -82.141 bonds (distance) P-C4' energy: -76.289 flat angles C4'-P-C4' energy: -83.663 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -102.727 Dist. restrs. and SS energy: 4.860 (S_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: 61 Temperature: 1.150000 Total energy: -1351.286106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.286106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.487654 (E_RNA) where: Base-Base interactions energy: -977.017 where: short stacking energy: -382.359 Base-Backbone interact. energy: -0.635 local terms energy: -377.484934 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -97.822 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1312.124593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.124593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.546034 (E_RNA) where: Base-Base interactions energy: -930.741 where: short stacking energy: -366.624 Base-Backbone interact. energy: -0.473 local terms energy: -382.332785 where: bonds (distance) C4'-P energy: -80.040 bonds (distance) P-C4' energy: -78.763 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -105.020 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1288.043989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.043989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.359100 (E_RNA) where: Base-Base interactions energy: -957.186 where: short stacking energy: -374.534 Base-Backbone interact. energy: -0.168 local terms energy: -332.004649 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -97.761 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1279.883690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.883690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.340475 (E_RNA) where: Base-Base interactions energy: -914.908 where: short stacking energy: -353.922 Base-Backbone interact. energy: -1.445 local terms energy: -367.986852 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -71.447 flat angles C4'-P-C4' energy: -86.948 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -97.580 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1146.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.603742 (E_RNA) where: Base-Base interactions energy: -820.227 where: short stacking energy: -330.818 Base-Backbone interact. energy: 6.353 local terms energy: -343.730170 where: bonds (distance) C4'-P energy: -70.716 bonds (distance) P-C4' energy: -68.968 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -86.496 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1581.371677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.371677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.990150 (E_RNA) where: Base-Base interactions energy: -1127.163 where: short stacking energy: -456.893 Base-Backbone interact. energy: -0.764 local terms energy: -454.063387 where: bonds (distance) C4'-P energy: -82.954 bonds (distance) P-C4' energy: -91.209 flat angles C4'-P-C4' energy: -96.902 flat angles P-C4'-P energy: -57.024 tors. eta vs tors. theta energy: -125.975 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1519.137074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.137074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.193801 (E_RNA) where: Base-Base interactions energy: -1093.293 where: short stacking energy: -438.802 Base-Backbone interact. energy: -0.755 local terms energy: -435.145484 where: bonds (distance) C4'-P energy: -75.067 bonds (distance) P-C4' energy: -80.842 flat angles C4'-P-C4' energy: -97.118 flat angles P-C4'-P energy: -61.269 tors. eta vs tors. theta energy: -120.849 Dist. restrs. and SS energy: 10.057 (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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1473.787309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.491291 (E_RNA) where: Base-Base interactions energy: -1082.701 where: short stacking energy: -436.028 Base-Backbone interact. energy: -0.818 local terms energy: -398.971649 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -92.992 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -123.563 Dist. restrs. and SS energy: 8.704 (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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1391.911044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.911044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.708543 (E_RNA) where: Base-Base interactions energy: -979.956 where: short stacking energy: -373.467 Base-Backbone interact. energy: -0.020 local terms energy: -412.732072 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -74.645 flat angles C4'-P-C4' energy: -84.662 flat angles P-C4'-P energy: -80.094 tors. eta vs tors. theta energy: -101.616 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1377.760004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.760004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.986384 (E_RNA) where: Base-Base interactions energy: -979.488 where: short stacking energy: -383.900 Base-Backbone interact. energy: -1.270 local terms energy: -399.979169 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -75.577 flat angles C4'-P-C4' energy: -93.727 flat angles P-C4'-P energy: -60.284 tors. eta vs tors. theta energy: -108.583 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1343.376955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.376955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.271976 (E_RNA) where: Base-Base interactions energy: -974.171 where: short stacking energy: -384.945 Base-Backbone interact. energy: 0.680 local terms energy: -372.781522 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -87.954 flat angles P-C4'-P energy: -60.148 tors. eta vs tors. theta energy: -110.294 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1328.892292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.892292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.764175 (E_RNA) where: Base-Base interactions energy: -946.356 where: short stacking energy: -361.106 Base-Backbone interact. energy: 1.653 local terms energy: -385.061116 where: bonds (distance) C4'-P energy: -71.136 bonds (distance) P-C4' energy: -77.017 flat angles C4'-P-C4' energy: -81.611 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -100.998 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1305.516862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.516862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.393114 (E_RNA) where: Base-Base interactions energy: -917.311 where: short stacking energy: -384.854 Base-Backbone interact. energy: -2.175 local terms energy: -387.907030 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -69.087 flat angles C4'-P-C4' energy: -84.488 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -108.247 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1283.673445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.673445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.065400 (E_RNA) where: Base-Base interactions energy: -927.219 where: short stacking energy: -361.722 Base-Backbone interact. energy: -0.891 local terms energy: -356.956140 where: bonds (distance) C4'-P energy: -64.423 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -75.734 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -98.149 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: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1210.825560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.825560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.520384 (E_RNA) where: Base-Base interactions energy: -872.748 where: short stacking energy: -331.917 Base-Backbone interact. energy: 1.371 local terms energy: -346.144227 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -70.097 flat angles C4'-P-C4' energy: -72.867 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -81.051 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1594.505381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.505381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.030921 (E_RNA) where: Base-Base interactions energy: -1145.206 where: short stacking energy: -455.163 Base-Backbone interact. energy: -2.210 local terms energy: -447.615188 where: bonds (distance) C4'-P energy: -83.936 bonds (distance) P-C4' energy: -80.464 flat angles C4'-P-C4' energy: -93.759 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -130.637 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1505.368183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.368183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.794216 (E_RNA) where: Base-Base interactions energy: -1073.624 where: short stacking energy: -413.712 Base-Backbone interact. energy: -0.397 local terms energy: -440.772617 where: bonds (distance) C4'-P energy: -79.524 bonds (distance) P-C4' energy: -79.913 flat angles C4'-P-C4' energy: -94.677 flat angles P-C4'-P energy: -66.499 tors. eta vs tors. theta energy: -120.159 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1500.448042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.330674 (E_RNA) where: Base-Base interactions energy: -1085.595 where: short stacking energy: -442.815 Base-Backbone interact. energy: -1.810 local terms energy: -421.925728 where: bonds (distance) C4'-P energy: -66.119 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -86.016 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -137.559 Dist. restrs. and SS energy: 8.883 (S_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: 63 Temperature: 1.050000 Total energy: -1459.174510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.174510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.632646 (E_RNA) where: Base-Base interactions energy: -1049.844 where: short stacking energy: -398.443 Base-Backbone interact. energy: 0.259 local terms energy: -410.047662 where: bonds (distance) C4'-P energy: -74.914 bonds (distance) P-C4' energy: -84.809 flat angles C4'-P-C4' energy: -87.339 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -109.873 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1370.434538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.434538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.026763 (E_RNA) where: Base-Base interactions energy: -991.279 where: short stacking energy: -398.921 Base-Backbone interact. energy: -0.363 local terms energy: -379.384508 where: bonds (distance) C4'-P energy: -66.765 bonds (distance) P-C4' energy: -70.659 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -60.896 tors. eta vs tors. theta energy: -105.360 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1365.170231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.170231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.278326 (E_RNA) where: Base-Base interactions energy: -972.276 where: short stacking energy: -403.560 Base-Backbone interact. energy: 0.492 local terms energy: -396.493730 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -80.339 flat angles C4'-P-C4' energy: -88.587 flat angles P-C4'-P energy: -62.195 tors. eta vs tors. theta energy: -105.559 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: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1346.963772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.963772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.641449 (E_RNA) where: Base-Base interactions energy: -973.516 where: short stacking energy: -391.731 Base-Backbone interact. energy: 5.071 local terms energy: -379.196034 where: bonds (distance) C4'-P energy: -69.718 bonds (distance) P-C4' energy: -67.052 flat angles C4'-P-C4' energy: -83.356 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -114.643 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1290.681466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.681466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.983029 (E_RNA) where: Base-Base interactions energy: -920.416 where: short stacking energy: -350.837 Base-Backbone interact. energy: 1.177 local terms energy: -372.744074 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -74.236 flat angles C4'-P-C4' energy: -85.096 flat angles P-C4'-P energy: -52.496 tors. eta vs tors. theta energy: -101.241 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1256.864278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.864278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.467914 (E_RNA) where: Base-Base interactions energy: -903.725 where: short stacking energy: -367.774 Base-Backbone interact. energy: -0.291 local terms energy: -361.600563 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -87.203 flat angles P-C4'-P energy: -58.282 tors. eta vs tors. theta energy: -103.561 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1167.242541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.242541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.279864 (E_RNA) where: Base-Base interactions energy: -862.101 where: short stacking energy: -342.299 Base-Backbone interact. energy: 1.694 local terms energy: -313.872092 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -64.949 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -89.463 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1581.820592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.820592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.676781 (E_RNA) where: Base-Base interactions energy: -1139.847 where: short stacking energy: -452.258 Base-Backbone interact. energy: -1.335 local terms energy: -441.494331 where: bonds (distance) C4'-P energy: -88.118 bonds (distance) P-C4' energy: -74.528 flat angles C4'-P-C4' energy: -92.301 flat angles P-C4'-P energy: -65.822 tors. eta vs tors. theta energy: -120.725 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1511.825761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.825761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.954287 (E_RNA) where: Base-Base interactions energy: -1089.253 where: short stacking energy: -441.092 Base-Backbone interact. energy: 0.408 local terms energy: -434.110109 where: bonds (distance) C4'-P energy: -82.672 bonds (distance) P-C4' energy: -77.365 flat angles C4'-P-C4' energy: -92.626 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -123.520 Dist. restrs. and SS energy: 11.129 (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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1488.649662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.649662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.411019 (E_RNA) where: Base-Base interactions energy: -1051.693 where: short stacking energy: -443.850 Base-Backbone interact. energy: 0.183 local terms energy: -448.900409 where: bonds (distance) C4'-P energy: -84.350 bonds (distance) P-C4' energy: -80.339 flat angles C4'-P-C4' energy: -98.140 flat angles P-C4'-P energy: -56.113 tors. eta vs tors. theta energy: -129.959 Dist. restrs. and SS energy: 11.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1424.153534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.153534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.815016 (E_RNA) where: Base-Base interactions energy: -1030.104 where: short stacking energy: -404.957 Base-Backbone interact. energy: -1.030 local terms energy: -393.680922 where: bonds (distance) C4'-P energy: -76.598 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -89.851 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -109.920 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1387.688916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.688916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.181218 (E_RNA) where: Base-Base interactions energy: -971.918 where: short stacking energy: -392.234 Base-Backbone interact. energy: -1.768 local terms energy: -416.495090 where: bonds (distance) C4'-P energy: -79.711 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -89.136 flat angles P-C4'-P energy: -65.161 tors. eta vs tors. theta energy: -106.316 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1345.998804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.563512 (E_RNA) where: Base-Base interactions energy: -958.344 where: short stacking energy: -380.158 Base-Backbone interact. energy: -1.959 local terms energy: -386.261228 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -87.120 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -110.445 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1318.089907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.089907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.567781 (E_RNA) where: Base-Base interactions energy: -972.594 where: short stacking energy: -386.262 Base-Backbone interact. energy: 2.420 local terms energy: -349.393490 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -77.161 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -103.922 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1274.096982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.096982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.401485 (E_RNA) where: Base-Base interactions energy: -931.811 where: short stacking energy: -362.370 Base-Backbone interact. energy: -0.979 local terms energy: -342.611333 where: bonds (distance) C4'-P energy: -54.872 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -70.965 flat angles P-C4'-P energy: -50.196 tors. eta vs tors. theta energy: -97.203 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1264.597694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.597694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.224308 (E_RNA) where: Base-Base interactions energy: -881.576 where: short stacking energy: -349.146 Base-Backbone interact. energy: -0.528 local terms energy: -384.119991 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -73.850 flat angles C4'-P-C4' energy: -90.699 flat angles P-C4'-P energy: -49.174 tors. eta vs tors. theta energy: -103.342 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1131.320701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.320701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.061514 (E_RNA) where: Base-Base interactions energy: -807.467 where: short stacking energy: -304.826 Base-Backbone interact. energy: 6.506 local terms energy: -336.101097 where: bonds (distance) C4'-P energy: -63.610 bonds (distance) P-C4' energy: -75.941 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -73.135 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1583.113644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.113644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.921849 (E_RNA) where: Base-Base interactions energy: -1139.307 where: short stacking energy: -461.223 Base-Backbone interact. energy: -0.744 local terms energy: -443.870862 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -85.973 flat angles C4'-P-C4' energy: -91.102 flat angles P-C4'-P energy: -63.991 tors. eta vs tors. theta energy: -130.519 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1515.960916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.960916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.606457 (E_RNA) where: Base-Base interactions energy: -1072.340 where: short stacking energy: -428.648 Base-Backbone interact. energy: -0.739 local terms energy: -449.528202 where: bonds (distance) C4'-P energy: -78.576 bonds (distance) P-C4' energy: -93.083 flat angles C4'-P-C4' energy: -94.645 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -121.892 Dist. restrs. and SS energy: 6.646 (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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1474.713013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.713013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.379713 (E_RNA) where: Base-Base interactions energy: -1049.519 where: short stacking energy: -423.255 Base-Backbone interact. energy: -1.029 local terms energy: -434.831725 where: bonds (distance) C4'-P energy: -79.558 bonds (distance) P-C4' energy: -84.804 flat angles C4'-P-C4' energy: -85.214 flat angles P-C4'-P energy: -57.380 tors. eta vs tors. theta energy: -127.875 Dist. restrs. and SS energy: 10.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1414.340205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.340205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.364864 (E_RNA) where: Base-Base interactions energy: -1000.993 where: short stacking energy: -400.573 Base-Backbone interact. energy: -0.010 local terms energy: -414.362290 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -91.293 flat angles C4'-P-C4' energy: -80.686 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -119.129 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1389.375660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.375660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.218208 (E_RNA) where: Base-Base interactions energy: -989.496 where: short stacking energy: -410.991 Base-Backbone interact. energy: 0.647 local terms energy: -401.369232 where: bonds (distance) C4'-P energy: -67.449 bonds (distance) P-C4' energy: -85.262 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -117.320 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1392.049608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.049608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.063404 (E_RNA) where: Base-Base interactions energy: -991.168 where: short stacking energy: -403.148 Base-Backbone interact. energy: -1.108 local terms energy: -400.787436 where: bonds (distance) C4'-P energy: -75.603 bonds (distance) P-C4' energy: -77.986 flat angles C4'-P-C4' energy: -75.249 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -117.476 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1310.375531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.375531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.707823 (E_RNA) where: Base-Base interactions energy: -926.858 where: short stacking energy: -369.927 Base-Backbone interact. energy: -1.037 local terms energy: -384.812935 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -85.917 flat angles P-C4'-P energy: -57.156 tors. eta vs tors. theta energy: -102.148 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1289.545426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.545426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.743588 (E_RNA) where: Base-Base interactions energy: -906.529 where: short stacking energy: -367.548 Base-Backbone interact. energy: -0.885 local terms energy: -386.329391 where: bonds (distance) C4'-P energy: -72.844 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -102.364 Dist. restrs. and SS energy: 4.198 (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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1234.140793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.140793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.437827 (E_RNA) where: Base-Base interactions energy: -892.933 where: short stacking energy: -361.725 Base-Backbone interact. energy: 1.102 local terms energy: -345.607363 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -79.983 flat angles P-C4'-P energy: -57.049 tors. eta vs tors. theta energy: -95.601 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1190.225331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.225331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.040050 (E_RNA) where: Base-Base interactions energy: -868.218 where: short stacking energy: -324.055 Base-Backbone interact. energy: 2.407 local terms energy: -326.229050 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -62.390 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -83.833 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: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1606.532953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.532953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.495114 (E_RNA) where: Base-Base interactions energy: -1153.439 where: short stacking energy: -469.560 Base-Backbone interact. energy: 0.437 local terms energy: -454.493034 where: bonds (distance) C4'-P energy: -77.950 bonds (distance) P-C4' energy: -85.200 flat angles C4'-P-C4' energy: -97.446 flat angles P-C4'-P energy: -67.034 tors. eta vs tors. theta energy: -126.862 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1499.935885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.935885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.049466 (E_RNA) where: Base-Base interactions energy: -1071.236 where: short stacking energy: -430.089 Base-Backbone interact. energy: -2.005 local terms energy: -436.809015 where: bonds (distance) C4'-P energy: -81.437 bonds (distance) P-C4' energy: -76.344 flat angles C4'-P-C4' energy: -94.917 flat angles P-C4'-P energy: -61.135 tors. eta vs tors. theta energy: -122.975 Dist. restrs. and SS energy: 10.114 (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: 66 Temperature: 1.000000 Total energy: -1498.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.550940 (E_RNA) where: Base-Base interactions energy: -1067.531 where: short stacking energy: -432.900 Base-Backbone interact. energy: 0.130 local terms energy: -443.149813 where: bonds (distance) C4'-P energy: -88.355 bonds (distance) P-C4' energy: -79.150 flat angles C4'-P-C4' energy: -93.552 flat angles P-C4'-P energy: -57.646 tors. eta vs tors. theta energy: -124.448 Dist. restrs. and SS energy: 11.761 (S_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: 66 Temperature: 1.050000 Total energy: -1431.801480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.801480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.811630 (E_RNA) where: Base-Base interactions energy: -1011.280 where: short stacking energy: -414.684 Base-Backbone interact. energy: -1.399 local terms energy: -421.132311 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -81.041 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -63.176 tors. eta vs tors. theta energy: -118.774 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1395.929237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.929237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.898889 (E_RNA) where: Base-Base interactions energy: -1009.910 where: short stacking energy: -397.721 Base-Backbone interact. energy: -2.126 local terms energy: -384.863254 where: bonds (distance) C4'-P energy: -63.063 bonds (distance) P-C4' energy: -82.881 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -106.289 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1340.213748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.213748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.349577 (E_RNA) where: Base-Base interactions energy: -980.151 where: short stacking energy: -393.129 Base-Backbone interact. energy: -0.039 local terms energy: -363.159897 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -75.016 flat angles C4'-P-C4' energy: -79.356 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -109.115 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1315.464088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.163147 (E_RNA) where: Base-Base interactions energy: -940.238 where: short stacking energy: -378.602 Base-Backbone interact. energy: -1.283 local terms energy: -374.642026 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -77.613 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -114.219 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1292.799923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.799923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.308726 (E_RNA) where: Base-Base interactions energy: -959.440 where: short stacking energy: -370.306 Base-Backbone interact. energy: -1.610 local terms energy: -337.257935 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -67.805 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -100.169 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1205.945284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.945284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.596830 (E_RNA) where: Base-Base interactions energy: -857.006 where: short stacking energy: -336.579 Base-Backbone interact. energy: 1.068 local terms energy: -358.659526 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -89.820 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1224.780707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.780707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.181162 (E_RNA) where: Base-Base interactions energy: -887.695 where: short stacking energy: -355.992 Base-Backbone interact. energy: 0.316 local terms energy: -343.923834 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -73.583 flat angles P-C4'-P energy: -53.367 tors. eta vs tors. theta energy: -96.839 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1580.883110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.883110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.202267 (E_RNA) where: Base-Base interactions energy: -1132.524 where: short stacking energy: -464.414 Base-Backbone interact. energy: -2.325 local terms energy: -446.353750 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -87.477 flat angles C4'-P-C4' energy: -91.443 flat angles P-C4'-P energy: -68.087 tors. eta vs tors. theta energy: -125.507 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1526.367190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.367190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.864591 (E_RNA) where: Base-Base interactions energy: -1089.914 where: short stacking energy: -448.755 Base-Backbone interact. energy: -3.435 local terms energy: -439.515718 where: bonds (distance) C4'-P energy: -74.501 bonds (distance) P-C4' energy: -72.231 flat angles C4'-P-C4' energy: -95.749 flat angles P-C4'-P energy: -69.645 tors. eta vs tors. theta energy: -127.390 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1481.855002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.855002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.840375 (E_RNA) where: Base-Base interactions energy: -1055.243 where: short stacking energy: -422.059 Base-Backbone interact. energy: -0.849 local terms energy: -434.748339 where: bonds (distance) C4'-P energy: -82.429 bonds (distance) P-C4' energy: -79.612 flat angles C4'-P-C4' energy: -88.671 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -120.715 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1424.412976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.412976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.180840 (E_RNA) where: Base-Base interactions energy: -1012.386 where: short stacking energy: -401.672 Base-Backbone interact. energy: -2.717 local terms energy: -410.077378 where: bonds (distance) C4'-P energy: -81.469 bonds (distance) P-C4' energy: -81.432 flat angles C4'-P-C4' energy: -80.062 flat angles P-C4'-P energy: -59.894 tors. eta vs tors. theta energy: -107.220 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1385.774373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.774373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.208913 (E_RNA) where: Base-Base interactions energy: -986.029 where: short stacking energy: -394.396 Base-Backbone interact. energy: -0.763 local terms energy: -401.438872 where: bonds (distance) C4'-P energy: -75.801 bonds (distance) P-C4' energy: -75.674 flat angles C4'-P-C4' energy: -90.381 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -106.391 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1337.404157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.404157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.356547 (E_RNA) where: Base-Base interactions energy: -971.081 where: short stacking energy: -375.472 Base-Backbone interact. energy: -0.094 local terms energy: -367.181337 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -104.003 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1335.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.668666 (E_RNA) where: Base-Base interactions energy: -947.399 where: short stacking energy: -371.372 Base-Backbone interact. energy: -0.131 local terms energy: -392.138343 where: bonds (distance) C4'-P energy: -74.126 bonds (distance) P-C4' energy: -73.273 flat angles C4'-P-C4' energy: -84.681 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -103.896 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1286.161782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.161782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.744474 (E_RNA) where: Base-Base interactions energy: -933.166 where: short stacking energy: -365.190 Base-Backbone interact. energy: -0.496 local terms energy: -354.082638 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -74.703 flat angles C4'-P-C4' energy: -77.854 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -96.203 Dist. restrs. and SS energy: 1.583 (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: 67 Temperature: 1.300000 Total energy: -1205.127543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.127543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.872720 (E_RNA) where: Base-Base interactions energy: -899.390 where: short stacking energy: -348.477 Base-Backbone interact. energy: 3.675 local terms energy: -318.157817 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -71.672 flat angles C4'-P-C4' energy: -73.097 flat angles P-C4'-P energy: -53.018 tors. eta vs tors. theta energy: -81.608 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1211.625415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.625415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.338350 (E_RNA) where: Base-Base interactions energy: -870.775 where: short stacking energy: -346.448 Base-Backbone interact. energy: -0.417 local terms energy: -346.315152 where: bonds (distance) C4'-P energy: -72.424 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -96.219 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1583.851355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.851355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.817574 (E_RNA) where: Base-Base interactions energy: -1147.598 where: short stacking energy: -463.751 Base-Backbone interact. energy: -1.271 local terms energy: -435.948741 where: bonds (distance) C4'-P energy: -69.607 bonds (distance) P-C4' energy: -69.738 flat angles C4'-P-C4' energy: -103.962 flat angles P-C4'-P energy: -67.094 tors. eta vs tors. theta energy: -125.549 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1536.348143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.348143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.578873 (E_RNA) where: Base-Base interactions energy: -1091.043 where: short stacking energy: -449.211 Base-Backbone interact. energy: 0.618 local terms energy: -451.153823 where: bonds (distance) C4'-P energy: -83.514 bonds (distance) P-C4' energy: -75.447 flat angles C4'-P-C4' energy: -96.161 flat angles P-C4'-P energy: -68.674 tors. eta vs tors. theta energy: -127.358 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1480.242838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.242838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.693193 (E_RNA) where: Base-Base interactions energy: -1043.705 where: short stacking energy: -412.428 Base-Backbone interact. energy: -1.900 local terms energy: -445.089169 where: bonds (distance) C4'-P energy: -85.127 bonds (distance) P-C4' energy: -85.553 flat angles C4'-P-C4' energy: -91.981 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -124.134 Dist. restrs. and SS energy: 10.450 (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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1428.081927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.081927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.536640 (E_RNA) where: Base-Base interactions energy: -1018.700 where: short stacking energy: -391.677 Base-Backbone interact. energy: -0.617 local terms energy: -410.219628 where: bonds (distance) C4'-P energy: -75.367 bonds (distance) P-C4' energy: -79.030 flat angles C4'-P-C4' energy: -90.729 flat angles P-C4'-P energy: -54.418 tors. eta vs tors. theta energy: -110.676 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1386.262243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.262243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.150186 (E_RNA) where: Base-Base interactions energy: -989.642 where: short stacking energy: -387.073 Base-Backbone interact. energy: -2.014 local terms energy: -395.494087 where: bonds (distance) C4'-P energy: -66.003 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -89.321 flat angles P-C4'-P energy: -55.370 tors. eta vs tors. theta energy: -111.133 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1355.210565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.210565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.493120 (E_RNA) where: Base-Base interactions energy: -965.229 where: short stacking energy: -387.734 Base-Backbone interact. energy: -0.229 local terms energy: -391.034380 where: bonds (distance) C4'-P energy: -69.925 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -87.534 flat angles P-C4'-P energy: -62.846 tors. eta vs tors. theta energy: -112.343 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1330.469478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.469478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.476398 (E_RNA) where: Base-Base interactions energy: -956.420 where: short stacking energy: -394.991 Base-Backbone interact. energy: 2.600 local terms energy: -380.656964 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -80.824 flat angles C4'-P-C4' energy: -80.669 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -109.532 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1298.649943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.649943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.630574 (E_RNA) where: Base-Base interactions energy: -937.789 where: short stacking energy: -376.436 Base-Backbone interact. energy: -0.923 local terms energy: -363.918638 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -82.217 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -106.298 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1254.446280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.446280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.364345 (E_RNA) where: Base-Base interactions energy: -893.625 where: short stacking energy: -345.545 Base-Backbone interact. energy: -1.387 local terms energy: -365.210202 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -70.986 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -62.516 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1172.836024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.836024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.083213 (E_RNA) where: Base-Base interactions energy: -855.889 where: short stacking energy: -321.972 Base-Backbone interact. energy: -1.764 local terms energy: -318.429477 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -62.608 flat angles P-C4'-P energy: -54.897 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: 3.247 (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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1582.929076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.929076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.642818 (E_RNA) where: Base-Base interactions energy: -1136.186 where: short stacking energy: -445.649 Base-Backbone interact. energy: -0.083 local terms energy: -447.374239 where: bonds (distance) C4'-P energy: -77.921 bonds (distance) P-C4' energy: -85.722 flat angles C4'-P-C4' energy: -95.361 flat angles P-C4'-P energy: -64.607 tors. eta vs tors. theta energy: -123.762 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1514.122080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.122080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.131859 (E_RNA) where: Base-Base interactions energy: -1079.712 where: short stacking energy: -430.059 Base-Backbone interact. energy: -1.511 local terms energy: -442.909028 where: bonds (distance) C4'-P energy: -86.895 bonds (distance) P-C4' energy: -86.499 flat angles C4'-P-C4' energy: -88.209 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -121.149 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1511.281326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.281326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.928398 (E_RNA) where: Base-Base interactions energy: -1093.819 where: short stacking energy: -429.058 Base-Backbone interact. energy: -1.230 local terms energy: -418.879953 where: bonds (distance) C4'-P energy: -73.942 bonds (distance) P-C4' energy: -79.981 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -54.027 tors. eta vs tors. theta energy: -131.631 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1419.421234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.421234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.042767 (E_RNA) where: Base-Base interactions energy: -1012.074 where: short stacking energy: -417.524 Base-Backbone interact. energy: -1.665 local terms energy: -406.303246 where: bonds (distance) C4'-P energy: -69.562 bonds (distance) P-C4' energy: -84.542 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -56.256 tors. eta vs tors. theta energy: -118.865 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1381.365421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.365421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.225099 (E_RNA) where: Base-Base interactions energy: -1000.791 where: short stacking energy: -428.633 Base-Backbone interact. energy: -0.870 local terms energy: -380.564670 where: bonds (distance) C4'-P energy: -76.471 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -81.718 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -117.030 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1373.840699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.840699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.127140 (E_RNA) where: Base-Base interactions energy: -963.912 where: short stacking energy: -403.140 Base-Backbone interact. energy: -0.923 local terms energy: -413.291367 where: bonds (distance) C4'-P energy: -72.548 bonds (distance) P-C4' energy: -85.197 flat angles C4'-P-C4' energy: -84.424 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -123.021 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1339.082954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.082954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.677009 (E_RNA) where: Base-Base interactions energy: -942.708 where: short stacking energy: -385.893 Base-Backbone interact. energy: 1.268 local terms energy: -398.236938 where: bonds (distance) C4'-P energy: -73.872 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -84.559 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -119.110 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1284.189898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.189898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.953979 (E_RNA) where: Base-Base interactions energy: -911.035 where: short stacking energy: -361.089 Base-Backbone interact. energy: -1.324 local terms energy: -373.595453 where: bonds (distance) C4'-P energy: -79.650 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -53.080 tors. eta vs tors. theta energy: -100.101 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1240.058418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.058418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.313143 (E_RNA) where: Base-Base interactions energy: -919.501 where: short stacking energy: -354.774 Base-Backbone interact. energy: 3.132 local terms energy: -325.943430 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -88.602 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1196.717325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.717325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.068616 (E_RNA) where: Base-Base interactions energy: -845.896 where: short stacking energy: -328.154 Base-Backbone interact. energy: -1.743 local terms energy: -353.429214 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -49.186 tors. eta vs tors. theta energy: -90.303 Dist. restrs. and SS energy: 4.351 (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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1535.484698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.484698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.925520 (E_RNA) where: Base-Base interactions energy: -1110.913 where: short stacking energy: -434.848 Base-Backbone interact. energy: -1.521 local terms energy: -431.491816 where: bonds (distance) C4'-P energy: -87.559 bonds (distance) P-C4' energy: -79.213 flat angles C4'-P-C4' energy: -87.360 flat angles P-C4'-P energy: -55.783 tors. eta vs tors. theta energy: -121.576 Dist. restrs. and SS energy: 8.441 (S_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: 70 Temperature: 0.950000 Total energy: -1550.878261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.878261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.511464 (E_RNA) where: Base-Base interactions energy: -1111.464 where: short stacking energy: -441.559 Base-Backbone interact. energy: 0.933 local terms energy: -443.980307 where: bonds (distance) C4'-P energy: -78.555 bonds (distance) P-C4' energy: -88.993 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -121.612 Dist. restrs. and SS energy: 3.633 (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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1485.963012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.963012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.606673 (E_RNA) where: Base-Base interactions energy: -1049.014 where: short stacking energy: -422.588 Base-Backbone interact. energy: -1.723 local terms energy: -440.869743 where: bonds (distance) C4'-P energy: -77.837 bonds (distance) P-C4' energy: -91.205 flat angles C4'-P-C4' energy: -80.017 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -127.576 Dist. restrs. and SS energy: 5.644 (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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1414.231233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.231233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.138701 (E_RNA) where: Base-Base interactions energy: -991.935 where: short stacking energy: -397.693 Base-Backbone interact. energy: -1.933 local terms energy: -421.270675 where: bonds (distance) C4'-P energy: -82.826 bonds (distance) P-C4' energy: -78.682 flat angles C4'-P-C4' energy: -87.256 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: -113.905 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1381.165274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.165274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.258484 (E_RNA) where: Base-Base interactions energy: -985.225 where: short stacking energy: -401.672 Base-Backbone interact. energy: -0.951 local terms energy: -402.082689 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -77.839 flat angles C4'-P-C4' energy: -81.865 flat angles P-C4'-P energy: -61.145 tors. eta vs tors. theta energy: -110.658 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1321.736271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.736271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.579599 (E_RNA) where: Base-Base interactions energy: -954.782 where: short stacking energy: -391.229 Base-Backbone interact. energy: -0.050 local terms energy: -372.747479 where: bonds (distance) C4'-P energy: -65.880 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -109.868 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1337.630345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.630345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.870195 (E_RNA) where: Base-Base interactions energy: -972.799 where: short stacking energy: -406.923 Base-Backbone interact. energy: -1.960 local terms energy: -364.110761 where: bonds (distance) C4'-P energy: -68.505 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -46.095 tors. eta vs tors. theta energy: -110.445 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1311.167934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.167934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.026513 (E_RNA) where: Base-Base interactions energy: -949.687 where: short stacking energy: -389.156 Base-Backbone interact. energy: -0.965 local terms energy: -362.374361 where: bonds (distance) C4'-P energy: -75.340 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -79.527 flat angles P-C4'-P energy: -49.147 tors. eta vs tors. theta energy: -97.105 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1245.421336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.421336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.218556 (E_RNA) where: Base-Base interactions energy: -895.122 where: short stacking energy: -340.780 Base-Backbone interact. energy: 0.198 local terms energy: -355.295273 where: bonds (distance) C4'-P energy: -73.862 bonds (distance) P-C4' energy: -77.714 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -92.936 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1172.179236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.179236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.132425 (E_RNA) where: Base-Base interactions energy: -839.905 where: short stacking energy: -331.586 Base-Backbone interact. energy: -1.490 local terms energy: -336.737779 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -83.187 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -79.190 Dist. restrs. and SS energy: 5.953 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1521.191150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.191150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.601134 (E_RNA) where: Base-Base interactions energy: -1082.243 where: short stacking energy: -439.253 Base-Backbone interact. energy: -1.445 local terms energy: -443.912305 where: bonds (distance) C4'-P energy: -81.103 bonds (distance) P-C4' energy: -75.137 flat angles C4'-P-C4' energy: -98.213 flat angles P-C4'-P energy: -63.147 tors. eta vs tors. theta energy: -126.313 Dist. restrs. and SS energy: 6.410 (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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1562.459652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.459652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.138238 (E_RNA) where: Base-Base interactions energy: -1133.753 where: short stacking energy: -421.475 Base-Backbone interact. energy: -1.748 local terms energy: -427.637604 where: bonds (distance) C4'-P energy: -77.825 bonds (distance) P-C4' energy: -84.009 flat angles C4'-P-C4' energy: -89.566 flat angles P-C4'-P energy: -62.032 tors. eta vs tors. theta energy: -114.206 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1501.495179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.495179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.848704 (E_RNA) where: Base-Base interactions energy: -1073.556 where: short stacking energy: -430.070 Base-Backbone interact. energy: -1.434 local terms energy: -432.858538 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -91.278 flat angles C4'-P-C4' energy: -90.044 flat angles P-C4'-P energy: -58.702 tors. eta vs tors. theta energy: -119.819 Dist. restrs. and SS energy: 6.354 (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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1411.837509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.837509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.653503 (E_RNA) where: Base-Base interactions energy: -1014.675 where: short stacking energy: -403.943 Base-Backbone interact. energy: 5.882 local terms energy: -403.861032 where: bonds (distance) C4'-P energy: -74.878 bonds (distance) P-C4' energy: -68.508 flat angles C4'-P-C4' energy: -88.205 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -111.192 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1401.726161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.660643 (E_RNA) where: Base-Base interactions energy: -984.281 where: short stacking energy: -399.923 Base-Backbone interact. energy: -1.421 local terms energy: -419.089271 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -89.196 flat angles P-C4'-P energy: -64.427 tors. eta vs tors. theta energy: -113.734 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1336.505997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.505997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.698352 (E_RNA) where: Base-Base interactions energy: -955.047 where: short stacking energy: -394.579 Base-Backbone interact. energy: -0.846 local terms energy: -383.805366 where: bonds (distance) C4'-P energy: -67.051 bonds (distance) P-C4' energy: -73.867 flat angles C4'-P-C4' energy: -85.676 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -104.010 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1329.033590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.033590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.930371 (E_RNA) where: Base-Base interactions energy: -942.641 where: short stacking energy: -365.558 Base-Backbone interact. energy: -2.924 local terms energy: -384.365022 where: bonds (distance) C4'-P energy: -75.677 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -79.154 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -108.971 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1313.211688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.211688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.145666 (E_RNA) where: Base-Base interactions energy: -948.687 where: short stacking energy: -378.363 Base-Backbone interact. energy: -0.297 local terms energy: -367.162338 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -80.898 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -109.528 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1258.663621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.663621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.725328 (E_RNA) where: Base-Base interactions energy: -930.712 where: short stacking energy: -361.484 Base-Backbone interact. energy: -2.473 local terms energy: -327.540525 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -88.959 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -88.961 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1193.668093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.668093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.569204 (E_RNA) where: Base-Base interactions energy: -874.477 where: short stacking energy: -337.801 Base-Backbone interact. energy: 3.908 local terms energy: -328.001086 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -85.068 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1630.097130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.097130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.960806 (E_RNA) where: Base-Base interactions energy: -1184.092 where: short stacking energy: -460.735 Base-Backbone interact. energy: 0.074 local terms energy: -446.942833 where: bonds (distance) C4'-P energy: -78.112 bonds (distance) P-C4' energy: -82.366 flat angles C4'-P-C4' energy: -98.567 flat angles P-C4'-P energy: -68.657 tors. eta vs tors. theta energy: -119.242 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1507.505623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.505623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.573223 (E_RNA) where: Base-Base interactions energy: -1086.075 where: short stacking energy: -435.626 Base-Backbone interact. energy: -1.091 local terms energy: -428.406934 where: bonds (distance) C4'-P energy: -77.102 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -91.555 flat angles P-C4'-P energy: -62.934 tors. eta vs tors. theta energy: -124.572 Dist. restrs. and SS energy: 8.068 (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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1510.736555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.736555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.912726 (E_RNA) where: Base-Base interactions energy: -1076.625 where: short stacking energy: -435.623 Base-Backbone interact. energy: -2.443 local terms energy: -436.844443 where: bonds (distance) C4'-P energy: -81.814 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -94.921 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -134.615 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1398.189741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.189741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.719193 (E_RNA) where: Base-Base interactions energy: -994.332 where: short stacking energy: -387.386 Base-Backbone interact. energy: -1.604 local terms energy: -402.782458 where: bonds (distance) C4'-P energy: -83.043 bonds (distance) P-C4' energy: -86.439 flat angles C4'-P-C4' energy: -85.032 flat angles P-C4'-P energy: -51.615 tors. eta vs tors. theta energy: -96.654 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1425.420852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.420852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.026200 (E_RNA) where: Base-Base interactions energy: -1008.076 where: short stacking energy: -426.392 Base-Backbone interact. energy: 0.510 local terms energy: -421.806948 where: bonds (distance) C4'-P energy: -67.761 bonds (distance) P-C4' energy: -80.102 flat angles C4'-P-C4' energy: -86.896 flat angles P-C4'-P energy: -62.518 tors. eta vs tors. theta energy: -124.530 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1367.183850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.183850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.321351 (E_RNA) where: Base-Base interactions energy: -983.408 where: short stacking energy: -406.970 Base-Backbone interact. energy: 0.405 local terms energy: -386.318281 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -74.360 flat angles C4'-P-C4' energy: -86.742 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -110.862 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1307.892129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.892129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.395228 (E_RNA) where: Base-Base interactions energy: -963.274 where: short stacking energy: -372.185 Base-Backbone interact. energy: -0.791 local terms energy: -345.329938 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -75.057 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -111.558 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1309.770352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.770352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.959396 (E_RNA) where: Base-Base interactions energy: -945.277 where: short stacking energy: -373.161 Base-Backbone interact. energy: -1.323 local terms energy: -370.358729 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -67.447 flat angles C4'-P-C4' energy: -78.209 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -103.891 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1283.512912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.512912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.005009 (E_RNA) where: Base-Base interactions energy: -936.527 where: short stacking energy: -380.555 Base-Backbone interact. energy: -0.258 local terms energy: -353.220612 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -78.137 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -112.691 Dist. restrs. and SS energy: 6.492 (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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1162.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.216348 (E_RNA) where: Base-Base interactions energy: -864.781 where: short stacking energy: -341.126 Base-Backbone interact. energy: 1.931 local terms energy: -309.366223 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -91.549 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1597.283102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.283102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.750233 (E_RNA) where: Base-Base interactions energy: -1157.413 where: short stacking energy: -444.463 Base-Backbone interact. energy: -1.564 local terms energy: -438.772540 where: bonds (distance) C4'-P energy: -86.152 bonds (distance) P-C4' energy: -79.613 flat angles C4'-P-C4' energy: -93.325 flat angles P-C4'-P energy: -56.142 tors. eta vs tors. theta energy: -123.541 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1541.944383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.944383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.905810 (E_RNA) where: Base-Base interactions energy: -1094.386 where: short stacking energy: -438.827 Base-Backbone interact. energy: -0.521 local terms energy: -450.998832 where: bonds (distance) C4'-P energy: -79.680 bonds (distance) P-C4' energy: -83.336 flat angles C4'-P-C4' energy: -97.512 flat angles P-C4'-P energy: -65.648 tors. eta vs tors. theta energy: -124.823 Dist. restrs. and SS energy: 3.961 (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: 73 Temperature: 1.000000 Total energy: -1505.145070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.145070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.774686 (E_RNA) where: Base-Base interactions energy: -1076.080 where: short stacking energy: -424.155 Base-Backbone interact. energy: -0.944 local terms energy: -438.751179 where: bonds (distance) C4'-P energy: -68.089 bonds (distance) P-C4' energy: -91.773 flat angles C4'-P-C4' energy: -97.379 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -120.433 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1441.434356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.434356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.431231 (E_RNA) where: Base-Base interactions energy: -1016.260 where: short stacking energy: -406.875 Base-Backbone interact. energy: 0.324 local terms energy: -426.494943 where: bonds (distance) C4'-P energy: -80.337 bonds (distance) P-C4' energy: -78.007 flat angles C4'-P-C4' energy: -89.780 flat angles P-C4'-P energy: -59.237 tors. eta vs tors. theta energy: -119.134 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1398.041170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.041170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.256330 (E_RNA) where: Base-Base interactions energy: -998.784 where: short stacking energy: -406.031 Base-Backbone interact. energy: -0.881 local terms energy: -399.590856 where: bonds (distance) C4'-P energy: -68.096 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -86.507 flat angles P-C4'-P energy: -60.438 tors. eta vs tors. theta energy: -115.443 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1382.067773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.067773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.495969 (E_RNA) where: Base-Base interactions energy: -974.849 where: short stacking energy: -415.484 Base-Backbone interact. energy: 0.200 local terms energy: -409.847205 where: bonds (distance) C4'-P energy: -75.589 bonds (distance) P-C4' energy: -70.078 flat angles C4'-P-C4' energy: -87.223 flat angles P-C4'-P energy: -63.706 tors. eta vs tors. theta energy: -113.250 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1335.332808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.332808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.454224 (E_RNA) where: Base-Base interactions energy: -931.030 where: short stacking energy: -372.211 Base-Backbone interact. energy: -0.607 local terms energy: -404.816757 where: bonds (distance) C4'-P energy: -89.279 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -85.405 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -110.713 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1287.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.689187 (E_RNA) where: Base-Base interactions energy: -937.282 where: short stacking energy: -366.447 Base-Backbone interact. energy: 0.112 local terms energy: -356.519292 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -71.558 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -54.580 tors. eta vs tors. theta energy: -99.806 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1257.641645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.641645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.162386 (E_RNA) where: Base-Base interactions energy: -909.739 where: short stacking energy: -349.109 Base-Backbone interact. energy: 0.762 local terms energy: -353.185775 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -93.822 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1119.956979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.956979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.310647 (E_RNA) where: Base-Base interactions energy: -811.115 where: short stacking energy: -304.254 Base-Backbone interact. energy: 3.498 local terms energy: -325.693557 where: bonds (distance) C4'-P energy: -61.424 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -61.009 tors. eta vs tors. theta energy: -71.718 Dist. restrs. and SS energy: 13.354 (S_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: 74 Temperature: 0.900000 Total energy: -1598.877587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.877587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.371435 (E_RNA) where: Base-Base interactions energy: -1148.414 where: short stacking energy: -442.964 Base-Backbone interact. energy: 3.409 local terms energy: -454.366057 where: bonds (distance) C4'-P energy: -88.848 bonds (distance) P-C4' energy: -81.053 flat angles C4'-P-C4' energy: -93.748 flat angles P-C4'-P energy: -64.169 tors. eta vs tors. theta energy: -126.547 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1517.555376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.555376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.049059 (E_RNA) where: Base-Base interactions energy: -1083.293 where: short stacking energy: -443.519 Base-Backbone interact. energy: -1.889 local terms energy: -435.867264 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -76.160 flat angles C4'-P-C4' energy: -87.168 flat angles P-C4'-P energy: -70.456 tors. eta vs tors. theta energy: -129.291 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: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1457.495167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.495167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.687892 (E_RNA) where: Base-Base interactions energy: -1045.362 where: short stacking energy: -400.822 Base-Backbone interact. energy: -1.260 local terms energy: -418.066550 where: bonds (distance) C4'-P energy: -84.946 bonds (distance) P-C4' energy: -74.995 flat angles C4'-P-C4' energy: -95.855 flat angles P-C4'-P energy: -56.652 tors. eta vs tors. theta energy: -105.618 Dist. restrs. and SS energy: 7.193 (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: 74 Temperature: 1.050000 Total energy: -1412.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.638984 (E_RNA) where: Base-Base interactions energy: -996.356 where: short stacking energy: -398.738 Base-Backbone interact. energy: -0.673 local terms energy: -416.610160 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -80.073 flat angles C4'-P-C4' energy: -94.854 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -109.709 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1378.506856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.506856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.756326 (E_RNA) where: Base-Base interactions energy: -974.721 where: short stacking energy: -395.036 Base-Backbone interact. energy: -0.647 local terms energy: -404.388581 where: bonds (distance) C4'-P energy: -75.080 bonds (distance) P-C4' energy: -81.554 flat angles C4'-P-C4' energy: -84.116 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -113.921 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1349.204390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.204390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.757381 (E_RNA) where: Base-Base interactions energy: -976.601 where: short stacking energy: -385.328 Base-Backbone interact. energy: -2.143 local terms energy: -375.013260 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -69.780 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -54.516 tors. eta vs tors. theta energy: -107.508 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1340.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.530131 (E_RNA) where: Base-Base interactions energy: -950.902 where: short stacking energy: -369.842 Base-Backbone interact. energy: -1.000 local terms energy: -390.627874 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -87.027 flat angles P-C4'-P energy: -59.881 tors. eta vs tors. theta energy: -107.341 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1274.385028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.385028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.512852 (E_RNA) where: Base-Base interactions energy: -936.083 where: short stacking energy: -375.391 Base-Backbone interact. energy: -0.362 local terms energy: -343.067790 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -72.857 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1264.664502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.664502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.803864 (E_RNA) where: Base-Base interactions energy: -916.761 where: short stacking energy: -363.801 Base-Backbone interact. energy: -0.616 local terms energy: -354.426433 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -81.961 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -102.993 Dist. restrs. and SS energy: 7.139 (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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1152.173900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.173900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.770415 (E_RNA) where: Base-Base interactions energy: -815.962 where: short stacking energy: -316.648 Base-Backbone interact. energy: 3.764 local terms energy: -347.572424 where: bonds (distance) C4'-P energy: -70.760 bonds (distance) P-C4' energy: -74.311 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -85.103 Dist. restrs. and SS energy: 7.597 (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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1607.464889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.464889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.975018 (E_RNA) where: Base-Base interactions energy: -1161.546 where: short stacking energy: -436.051 Base-Backbone interact. energy: -2.441 local terms energy: -443.987873 where: bonds (distance) C4'-P energy: -83.413 bonds (distance) P-C4' energy: -79.385 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -64.934 tors. eta vs tors. theta energy: -121.085 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1491.563846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.563846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.543888 (E_RNA) where: Base-Base interactions energy: -1077.777 where: short stacking energy: -425.472 Base-Backbone interact. energy: -1.585 local terms energy: -424.182594 where: bonds (distance) C4'-P energy: -77.328 bonds (distance) P-C4' energy: -84.335 flat angles C4'-P-C4' energy: -90.341 flat angles P-C4'-P energy: -59.513 tors. eta vs tors. theta energy: -112.665 Dist. restrs. and SS energy: 11.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1501.461116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.461116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.754886 (E_RNA) where: Base-Base interactions energy: -1086.640 where: short stacking energy: -446.434 Base-Backbone interact. energy: -0.753 local terms energy: -422.362098 where: bonds (distance) C4'-P energy: -72.640 bonds (distance) P-C4' energy: -82.494 flat angles C4'-P-C4' energy: -92.093 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -125.094 Dist. restrs. and SS energy: 8.294 (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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1408.427345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.427345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.289103 (E_RNA) where: Base-Base interactions energy: -1003.968 where: short stacking energy: -408.254 Base-Backbone interact. energy: 1.960 local terms energy: -409.280493 where: bonds (distance) C4'-P energy: -75.024 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -90.424 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -124.894 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1386.412466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.412466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.188087 (E_RNA) where: Base-Base interactions energy: -992.301 where: short stacking energy: -389.119 Base-Backbone interact. energy: -2.333 local terms energy: -392.553565 where: bonds (distance) C4'-P energy: -74.133 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -80.600 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -110.618 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1368.981559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.981559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.358337 (E_RNA) where: Base-Base interactions energy: -994.191 where: short stacking energy: -399.206 Base-Backbone interact. energy: -0.607 local terms energy: -376.560596 where: bonds (distance) C4'-P energy: -70.718 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -85.655 flat angles P-C4'-P energy: -54.396 tors. eta vs tors. theta energy: -104.023 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1324.315933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.315933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.296023 (E_RNA) where: Base-Base interactions energy: -949.169 where: short stacking energy: -376.689 Base-Backbone interact. energy: -1.916 local terms energy: -375.211687 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -77.161 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -103.186 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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1304.567045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.567045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.719322 (E_RNA) where: Base-Base interactions energy: -938.856 where: short stacking energy: -365.424 Base-Backbone interact. energy: 4.642 local terms energy: -374.631827 where: bonds (distance) C4'-P energy: -72.489 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -88.877 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -106.220 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1265.608601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.608601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.568643 (E_RNA) where: Base-Base interactions energy: -900.648 where: short stacking energy: -351.771 Base-Backbone interact. energy: -1.091 local terms energy: -369.830160 where: bonds (distance) C4'-P energy: -68.576 bonds (distance) P-C4' energy: -81.122 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -100.896 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1157.424439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.424439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.867515 (E_RNA) where: Base-Base interactions energy: -840.728 where: short stacking energy: -332.865 Base-Backbone interact. energy: -0.125 local terms energy: -327.014105 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -78.277 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -83.599 Dist. restrs. and SS energy: 10.443 (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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1614.089275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.089275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.940202 (E_RNA) where: Base-Base interactions energy: -1178.758 where: short stacking energy: -443.521 Base-Backbone interact. energy: 1.183 local terms energy: -437.461075 where: bonds (distance) C4'-P energy: -83.423 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -97.432 flat angles P-C4'-P energy: -56.968 tors. eta vs tors. theta energy: -123.765 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1522.961390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.961390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.426246 (E_RNA) where: Base-Base interactions energy: -1099.942 where: short stacking energy: -430.629 Base-Backbone interact. energy: 8.440 local terms energy: -434.923695 where: bonds (distance) C4'-P energy: -70.912 bonds (distance) P-C4' energy: -82.784 flat angles C4'-P-C4' energy: -88.592 flat angles P-C4'-P energy: -70.215 tors. eta vs tors. theta energy: -122.421 Dist. restrs. and SS energy: 3.465 (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: 76 Temperature: 1.000000 Total energy: -1501.659497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.659497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.542581 (E_RNA) where: Base-Base interactions energy: -1082.597 where: short stacking energy: -440.430 Base-Backbone interact. energy: 1.518 local terms energy: -427.464299 where: bonds (distance) C4'-P energy: -78.581 bonds (distance) P-C4' energy: -75.935 flat angles C4'-P-C4' energy: -88.457 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -125.269 Dist. restrs. and SS energy: 6.883 (S_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: 76 Temperature: 1.050000 Total energy: -1434.654966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.654966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.925369 (E_RNA) where: Base-Base interactions energy: -1023.495 where: short stacking energy: -432.508 Base-Backbone interact. energy: -1.804 local terms energy: -413.627033 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -73.692 flat angles C4'-P-C4' energy: -92.791 flat angles P-C4'-P energy: -60.882 tors. eta vs tors. theta energy: -116.892 Dist. restrs. and SS energy: 4.270 (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: 76 Temperature: 1.100000 Total energy: -1385.544152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.544152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.327485 (E_RNA) where: Base-Base interactions energy: -969.772 where: short stacking energy: -389.978 Base-Backbone interact. energy: -0.379 local terms energy: -417.176149 where: bonds (distance) C4'-P energy: -77.619 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -111.428 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1358.455850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.455850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.976662 (E_RNA) where: Base-Base interactions energy: -985.829 where: short stacking energy: -403.701 Base-Backbone interact. energy: -3.345 local terms energy: -371.802734 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -74.353 flat angles C4'-P-C4' energy: -74.151 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -116.398 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1291.140315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.140315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.108609 (E_RNA) where: Base-Base interactions energy: -915.735 where: short stacking energy: -366.346 Base-Backbone interact. energy: -0.581 local terms energy: -377.792488 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -89.165 flat angles P-C4'-P energy: -61.848 tors. eta vs tors. theta energy: -92.629 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1299.984714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.984714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.733005 (E_RNA) where: Base-Base interactions energy: -918.197 where: short stacking energy: -353.609 Base-Backbone interact. energy: 1.875 local terms energy: -385.410836 where: bonds (distance) C4'-P energy: -74.446 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -79.358 flat angles P-C4'-P energy: -56.360 tors. eta vs tors. theta energy: -99.335 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1283.315458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.315458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.186467 (E_RNA) where: Base-Base interactions energy: -908.065 where: short stacking energy: -348.613 Base-Backbone interact. energy: -0.742 local terms energy: -380.379142 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -74.273 flat angles C4'-P-C4' energy: -91.238 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -105.221 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1151.383493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.383493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.175609 (E_RNA) where: Base-Base interactions energy: -830.480 where: short stacking energy: -324.316 Base-Backbone interact. energy: 1.179 local terms energy: -328.874025 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -74.591 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1612.344565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.344565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.899542 (E_RNA) where: Base-Base interactions energy: -1181.157 where: short stacking energy: -467.399 Base-Backbone interact. energy: 3.772 local terms energy: -435.514097 where: bonds (distance) C4'-P energy: -84.687 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -93.981 flat angles P-C4'-P energy: -59.923 tors. eta vs tors. theta energy: -128.645 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1529.585683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.585683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.225925 (E_RNA) where: Base-Base interactions energy: -1106.724 where: short stacking energy: -429.481 Base-Backbone interact. energy: 0.556 local terms energy: -432.058006 where: bonds (distance) C4'-P energy: -77.788 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -90.299 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -122.100 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1495.112405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.112405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.257727 (E_RNA) where: Base-Base interactions energy: -1076.457 where: short stacking energy: -418.969 Base-Backbone interact. energy: -1.367 local terms energy: -425.434136 where: bonds (distance) C4'-P energy: -73.761 bonds (distance) P-C4' energy: -73.492 flat angles C4'-P-C4' energy: -93.305 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -128.028 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1423.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.293960 (E_RNA) where: Base-Base interactions energy: -985.486 where: short stacking energy: -407.062 Base-Backbone interact. energy: -1.601 local terms energy: -438.207329 where: bonds (distance) C4'-P energy: -81.235 bonds (distance) P-C4' energy: -84.344 flat angles C4'-P-C4' energy: -90.811 flat angles P-C4'-P energy: -63.946 tors. eta vs tors. theta energy: -117.872 Dist. restrs. and SS energy: 1.639 (S_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: 77 Temperature: 1.100000 Total energy: -1392.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.268870 (E_RNA) where: Base-Base interactions energy: -975.043 where: short stacking energy: -392.817 Base-Backbone interact. energy: -0.238 local terms energy: -421.987664 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -78.950 flat angles C4'-P-C4' energy: -89.572 flat angles P-C4'-P energy: -66.687 tors. eta vs tors. theta energy: -110.516 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1350.553547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.553547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.873211 (E_RNA) where: Base-Base interactions energy: -957.113 where: short stacking energy: -381.208 Base-Backbone interact. energy: -1.950 local terms energy: -393.810044 where: bonds (distance) C4'-P energy: -66.029 bonds (distance) P-C4' energy: -75.663 flat angles C4'-P-C4' energy: -89.513 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -108.223 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1301.921137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.921137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.621247 (E_RNA) where: Base-Base interactions energy: -926.266 where: short stacking energy: -371.070 Base-Backbone interact. energy: -0.270 local terms energy: -380.085842 where: bonds (distance) C4'-P energy: -77.473 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -82.455 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -106.041 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1277.019414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.019414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.632922 (E_RNA) where: Base-Base interactions energy: -929.498 where: short stacking energy: -368.167 Base-Backbone interact. energy: 1.848 local terms energy: -356.983089 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -102.004 Dist. restrs. and SS energy: 7.614 (S_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: 77 Temperature: 1.300000 Total energy: -1273.427366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.427366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.884585 (E_RNA) where: Base-Base interactions energy: -911.136 where: short stacking energy: -362.138 Base-Backbone interact. energy: 2.186 local terms energy: -366.935357 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -81.277 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -103.572 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1179.124474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.124474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.268278 (E_RNA) where: Base-Base interactions energy: -858.376 where: short stacking energy: -329.827 Base-Backbone interact. energy: 2.821 local terms energy: -328.712840 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1557.231272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.231272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.366584 (E_RNA) where: Base-Base interactions energy: -1132.130 where: short stacking energy: -460.040 Base-Backbone interact. energy: -0.409 local terms energy: -434.827789 where: bonds (distance) C4'-P energy: -82.561 bonds (distance) P-C4' energy: -76.284 flat angles C4'-P-C4' energy: -95.994 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -126.305 Dist. restrs. and SS energy: 10.135 (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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1593.977615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.977615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.715422 (E_RNA) where: Base-Base interactions energy: -1172.888 where: short stacking energy: -451.925 Base-Backbone interact. energy: 0.536 local terms energy: -422.363832 where: bonds (distance) C4'-P energy: -73.165 bonds (distance) P-C4' energy: -92.195 flat angles C4'-P-C4' energy: -91.593 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -119.787 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1523.996785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.996785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.924618 (E_RNA) where: Base-Base interactions energy: -1099.782 where: short stacking energy: -434.066 Base-Backbone interact. energy: -0.416 local terms energy: -431.726987 where: bonds (distance) C4'-P energy: -70.639 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -98.565 flat angles P-C4'-P energy: -55.544 tors. eta vs tors. theta energy: -130.504 Dist. restrs. and SS energy: 7.928 (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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1422.318964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.318964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.564435 (E_RNA) where: Base-Base interactions energy: -1003.180 where: short stacking energy: -394.223 Base-Backbone interact. energy: 0.818 local terms energy: -421.202369 where: bonds (distance) C4'-P energy: -76.851 bonds (distance) P-C4' energy: -71.194 flat angles C4'-P-C4' energy: -92.734 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: -111.573 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1414.693226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.693226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.207140 (E_RNA) where: Base-Base interactions energy: -1008.369 where: short stacking energy: -399.080 Base-Backbone interact. energy: -2.388 local terms energy: -410.450334 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -83.058 flat angles C4'-P-C4' energy: -90.995 flat angles P-C4'-P energy: -59.004 tors. eta vs tors. theta energy: -107.584 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1357.780254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.780254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.873496 (E_RNA) where: Base-Base interactions energy: -973.676 where: short stacking energy: -392.993 Base-Backbone interact. energy: -0.169 local terms energy: -385.029018 where: bonds (distance) C4'-P energy: -61.998 bonds (distance) P-C4' energy: -74.142 flat angles C4'-P-C4' energy: -90.508 flat angles P-C4'-P energy: -58.567 tors. eta vs tors. theta energy: -99.814 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1320.926848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.926848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.355290 (E_RNA) where: Base-Base interactions energy: -966.212 where: short stacking energy: -386.809 Base-Backbone interact. energy: -1.189 local terms energy: -358.953912 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -73.067 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -106.862 Dist. restrs. and SS energy: 5.428 (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: 78 Temperature: 1.250000 Total energy: -1279.259099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.259099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.376914 (E_RNA) where: Base-Base interactions energy: -923.022 where: short stacking energy: -368.416 Base-Backbone interact. energy: 1.786 local terms energy: -361.140576 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -82.084 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -95.835 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1303.918459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.918459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.068609 (E_RNA) where: Base-Base interactions energy: -949.478 where: short stacking energy: -395.277 Base-Backbone interact. energy: 4.056 local terms energy: -359.646294 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -70.990 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -109.190 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1196.831583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.831583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.286503 (E_RNA) where: Base-Base interactions energy: -877.911 where: short stacking energy: -338.022 Base-Backbone interact. energy: -0.985 local terms energy: -322.390857 where: bonds (distance) C4'-P energy: -61.263 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -70.499 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -92.289 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1543.045618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.045618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.374489 (E_RNA) where: Base-Base interactions energy: -1117.257 where: short stacking energy: -441.593 Base-Backbone interact. energy: -0.705 local terms energy: -437.412779 where: bonds (distance) C4'-P energy: -74.664 bonds (distance) P-C4' energy: -76.844 flat angles C4'-P-C4' energy: -98.466 flat angles P-C4'-P energy: -65.551 tors. eta vs tors. theta energy: -121.889 Dist. restrs. and SS energy: 12.329 (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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1567.220568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.220568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.117147 (E_RNA) where: Base-Base interactions energy: -1140.035 where: short stacking energy: -444.776 Base-Backbone interact. energy: -0.671 local terms energy: -427.411389 where: bonds (distance) C4'-P energy: -81.361 bonds (distance) P-C4' energy: -70.281 flat angles C4'-P-C4' energy: -85.397 flat angles P-C4'-P energy: -60.890 tors. eta vs tors. theta energy: -129.482 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1495.449861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.449861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.486325 (E_RNA) where: Base-Base interactions energy: -1073.255 where: short stacking energy: -433.206 Base-Backbone interact. energy: -0.254 local terms energy: -427.977572 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -82.719 flat angles C4'-P-C4' energy: -86.269 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -132.115 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1417.767734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.767734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.543597 (E_RNA) where: Base-Base interactions energy: -1011.825 where: short stacking energy: -408.068 Base-Backbone interact. energy: -0.821 local terms energy: -405.897653 where: bonds (distance) C4'-P energy: -74.730 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -57.547 tors. eta vs tors. theta energy: -121.166 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1397.119392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.119392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.802222 (E_RNA) where: Base-Base interactions energy: -1003.476 where: short stacking energy: -412.885 Base-Backbone interact. energy: -0.458 local terms energy: -395.868018 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -87.672 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -116.174 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1370.259727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.259727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.713292 (E_RNA) where: Base-Base interactions energy: -977.587 where: short stacking energy: -396.376 Base-Backbone interact. energy: 0.111 local terms energy: -395.237500 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -88.643 flat angles P-C4'-P energy: -53.777 tors. eta vs tors. theta energy: -112.567 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1328.599364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.599364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.931639 (E_RNA) where: Base-Base interactions energy: -938.033 where: short stacking energy: -376.900 Base-Backbone interact. energy: 0.984 local terms energy: -397.882246 where: bonds (distance) C4'-P energy: -73.416 bonds (distance) P-C4' energy: -74.553 flat angles C4'-P-C4' energy: -81.715 flat angles P-C4'-P energy: -59.893 tors. eta vs tors. theta energy: -108.305 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1314.030992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.030992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.015475 (E_RNA) where: Base-Base interactions energy: -935.473 where: short stacking energy: -371.110 Base-Backbone interact. energy: -1.197 local terms energy: -378.344846 where: bonds (distance) C4'-P energy: -62.511 bonds (distance) P-C4' energy: -75.426 flat angles C4'-P-C4' energy: -85.971 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -107.174 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1268.449968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.449968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.219842 (E_RNA) where: Base-Base interactions energy: -924.412 where: short stacking energy: -364.122 Base-Backbone interact. energy: -1.243 local terms energy: -352.565098 where: bonds (distance) C4'-P energy: -60.269 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -75.396 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -96.002 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1166.085790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.085790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.077695 (E_RNA) where: Base-Base interactions energy: -839.522 where: short stacking energy: -321.117 Base-Backbone interact. energy: -0.456 local terms energy: -334.099333 where: bonds (distance) C4'-P energy: -71.637 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -95.843 Dist. restrs. and SS energy: 7.992 (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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1590.823266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.823266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.636903 (E_RNA) where: Base-Base interactions energy: -1145.608 where: short stacking energy: -443.483 Base-Backbone interact. energy: 0.880 local terms energy: -446.909009 where: bonds (distance) C4'-P energy: -83.313 bonds (distance) P-C4' energy: -78.109 flat angles C4'-P-C4' energy: -91.217 flat angles P-C4'-P energy: -65.743 tors. eta vs tors. theta energy: -128.528 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: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1522.331638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.331638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.463895 (E_RNA) where: Base-Base interactions energy: -1086.760 where: short stacking energy: -415.299 Base-Backbone interact. energy: -1.208 local terms energy: -441.495261 where: bonds (distance) C4'-P energy: -80.876 bonds (distance) P-C4' energy: -86.624 flat angles C4'-P-C4' energy: -97.799 flat angles P-C4'-P energy: -62.002 tors. eta vs tors. theta energy: -114.194 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1510.660536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.012465 (E_RNA) where: Base-Base interactions energy: -1084.079 where: short stacking energy: -444.237 Base-Backbone interact. energy: -0.108 local terms energy: -429.825738 where: bonds (distance) C4'-P energy: -79.615 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -90.628 flat angles P-C4'-P energy: -50.692 tors. eta vs tors. theta energy: -130.801 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1427.079799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.079799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.805807 (E_RNA) where: Base-Base interactions energy: -1011.540 where: short stacking energy: -404.377 Base-Backbone interact. energy: -1.346 local terms energy: -414.943998 where: bonds (distance) C4'-P energy: -75.058 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -80.763 flat angles P-C4'-P energy: -62.777 tors. eta vs tors. theta energy: -124.318 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1369.015773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.015773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.293896 (E_RNA) where: Base-Base interactions energy: -982.651 where: short stacking energy: -392.117 Base-Backbone interact. energy: -0.673 local terms energy: -386.969341 where: bonds (distance) C4'-P energy: -70.380 bonds (distance) P-C4' energy: -74.353 flat angles C4'-P-C4' energy: -80.896 flat angles P-C4'-P energy: -56.119 tors. eta vs tors. theta energy: -105.220 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1344.109671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.109671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.674422 (E_RNA) where: Base-Base interactions energy: -947.057 where: short stacking energy: -378.550 Base-Backbone interact. energy: -2.169 local terms energy: -398.448530 where: bonds (distance) C4'-P energy: -73.660 bonds (distance) P-C4' energy: -69.531 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: 3.565 (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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1341.609773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.609773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.263351 (E_RNA) where: Base-Base interactions energy: -953.276 where: short stacking energy: -382.083 Base-Backbone interact. energy: 0.454 local terms energy: -391.441984 where: bonds (distance) C4'-P energy: -78.113 bonds (distance) P-C4' energy: -64.819 flat angles C4'-P-C4' energy: -87.002 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -107.088 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1342.740432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.740432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.977726 (E_RNA) where: Base-Base interactions energy: -979.931 where: short stacking energy: -400.847 Base-Backbone interact. energy: -1.889 local terms energy: -365.156812 where: bonds (distance) C4'-P energy: -73.581 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -77.757 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -110.571 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: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1258.106434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.106434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.138117 (E_RNA) where: Base-Base interactions energy: -922.687 where: short stacking energy: -366.827 Base-Backbone interact. energy: 0.021 local terms energy: -338.471863 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -99.379 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1197.801091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.801091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.237692 (E_RNA) where: Base-Base interactions energy: -858.976 where: short stacking energy: -339.127 Base-Backbone interact. energy: -2.704 local terms energy: -346.557451 where: bonds (distance) C4'-P energy: -70.998 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -72.027 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -88.217 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1605.359461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.359461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.288201 (E_RNA) where: Base-Base interactions energy: -1163.184 where: short stacking energy: -452.674 Base-Backbone interact. energy: -1.384 local terms energy: -441.720524 where: bonds (distance) C4'-P energy: -79.831 bonds (distance) P-C4' energy: -70.298 flat angles C4'-P-C4' energy: -96.195 flat angles P-C4'-P energy: -69.741 tors. eta vs tors. theta energy: -125.656 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1542.323850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.323850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.697227 (E_RNA) where: Base-Base interactions energy: -1103.962 where: short stacking energy: -439.744 Base-Backbone interact. energy: -1.322 local terms energy: -441.413172 where: bonds (distance) C4'-P energy: -85.591 bonds (distance) P-C4' energy: -82.226 flat angles C4'-P-C4' energy: -88.135 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -129.046 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1502.195505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.195505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.003169 (E_RNA) where: Base-Base interactions energy: -1078.090 where: short stacking energy: -410.703 Base-Backbone interact. energy: 1.098 local terms energy: -437.010615 where: bonds (distance) C4'-P energy: -88.600 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -82.135 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -121.534 Dist. restrs. and SS energy: 11.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1442.507575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.507575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.511398 (E_RNA) where: Base-Base interactions energy: -1045.283 where: short stacking energy: -420.117 Base-Backbone interact. energy: -1.279 local terms energy: -396.949584 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -83.211 flat angles P-C4'-P energy: -60.841 tors. eta vs tors. theta energy: -112.890 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1409.231340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.231340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.429415 (E_RNA) where: Base-Base interactions energy: -1015.018 where: short stacking energy: -396.321 Base-Backbone interact. energy: -1.611 local terms energy: -393.800889 where: bonds (distance) C4'-P energy: -75.777 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -86.431 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -111.846 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1346.933902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.933902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.977298 (E_RNA) where: Base-Base interactions energy: -962.952 where: short stacking energy: -398.908 Base-Backbone interact. energy: 0.696 local terms energy: -388.721687 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -93.352 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -102.917 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1327.506250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.506250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.663894 (E_RNA) where: Base-Base interactions energy: -945.977 where: short stacking energy: -365.238 Base-Backbone interact. energy: -1.378 local terms energy: -381.309279 where: bonds (distance) C4'-P energy: -68.931 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -84.122 flat angles P-C4'-P energy: -61.850 tors. eta vs tors. theta energy: -97.643 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1282.849613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.849613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.984466 (E_RNA) where: Base-Base interactions energy: -904.636 where: short stacking energy: -364.861 Base-Backbone interact. energy: -0.249 local terms energy: -388.099971 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -87.723 flat angles P-C4'-P energy: -65.814 tors. eta vs tors. theta energy: -105.974 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1241.427572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.427572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.314783 (E_RNA) where: Base-Base interactions energy: -894.011 where: short stacking energy: -357.052 Base-Backbone interact. energy: -1.362 local terms energy: -348.941614 where: bonds (distance) C4'-P energy: -72.288 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -70.974 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -95.883 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1193.911117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.911117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.300405 (E_RNA) where: Base-Base interactions energy: -864.932 where: short stacking energy: -348.368 Base-Backbone interact. energy: -1.821 local terms energy: -333.547736 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -76.464 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -97.397 Dist. restrs. and SS energy: 6.389 (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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1600.647839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.647839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.304120 (E_RNA) where: Base-Base interactions energy: -1155.870 where: short stacking energy: -451.361 Base-Backbone interact. energy: -0.010 local terms energy: -445.423863 where: bonds (distance) C4'-P energy: -81.060 bonds (distance) P-C4' energy: -82.329 flat angles C4'-P-C4' energy: -87.572 flat angles P-C4'-P energy: -70.016 tors. eta vs tors. theta energy: -124.446 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1533.305151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.305151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.897446 (E_RNA) where: Base-Base interactions energy: -1072.795 where: short stacking energy: -446.963 Base-Backbone interact. energy: -1.567 local terms energy: -462.535376 where: bonds (distance) C4'-P energy: -81.274 bonds (distance) P-C4' energy: -84.505 flat angles C4'-P-C4' energy: -93.279 flat angles P-C4'-P energy: -70.490 tors. eta vs tors. theta energy: -132.987 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: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1507.887126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.887126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.079860 (E_RNA) where: Base-Base interactions energy: -1082.299 where: short stacking energy: -415.370 Base-Backbone interact. energy: -1.137 local terms energy: -433.643073 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -86.833 flat angles C4'-P-C4' energy: -95.219 flat angles P-C4'-P energy: -59.663 tors. eta vs tors. theta energy: -118.526 Dist. restrs. and SS energy: 9.193 (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: 82 Temperature: 1.050000 Total energy: -1448.613055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.613055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.708656 (E_RNA) where: Base-Base interactions energy: -1038.734 where: short stacking energy: -412.090 Base-Backbone interact. energy: -2.047 local terms energy: -409.927223 where: bonds (distance) C4'-P energy: -71.408 bonds (distance) P-C4' energy: -79.207 flat angles C4'-P-C4' energy: -91.219 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -109.790 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1405.406155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.406155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.391077 (E_RNA) where: Base-Base interactions energy: -997.482 where: short stacking energy: -403.442 Base-Backbone interact. energy: -1.827 local terms energy: -407.082009 where: bonds (distance) C4'-P energy: -76.800 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -93.311 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -111.175 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1329.133229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.133229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.498860 (E_RNA) where: Base-Base interactions energy: -944.505 where: short stacking energy: -370.300 Base-Backbone interact. energy: -1.325 local terms energy: -385.669620 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -84.327 flat angles C4'-P-C4' energy: -89.835 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -96.391 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1320.779400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.779400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.592653 (E_RNA) where: Base-Base interactions energy: -929.958 where: short stacking energy: -354.844 Base-Backbone interact. energy: 0.624 local terms energy: -392.257666 where: bonds (distance) C4'-P energy: -63.469 bonds (distance) P-C4' energy: -85.584 flat angles C4'-P-C4' energy: -93.658 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -97.528 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1293.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.399918 (E_RNA) where: Base-Base interactions energy: -938.127 where: short stacking energy: -380.813 Base-Backbone interact. energy: -1.259 local terms energy: -364.731685 where: bonds (distance) C4'-P energy: -74.244 bonds (distance) P-C4' energy: -72.455 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -104.314 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1256.118203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.118203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.266090 (E_RNA) where: Base-Base interactions energy: -915.921 where: short stacking energy: -355.542 Base-Backbone interact. energy: -0.273 local terms energy: -343.089826 where: bonds (distance) C4'-P energy: -66.077 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -76.777 flat angles P-C4'-P energy: -55.464 tors. eta vs tors. theta energy: -96.453 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1125.002230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.002230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.968016 (E_RNA) where: Base-Base interactions energy: -830.286 where: short stacking energy: -310.164 Base-Backbone interact. energy: -1.751 local terms energy: -312.931353 where: bonds (distance) C4'-P energy: -66.485 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: 19.966 (S_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: 83 Temperature: 0.900000 Total energy: -1609.503361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.503361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.149253 (E_RNA) where: Base-Base interactions energy: -1153.987 where: short stacking energy: -470.982 Base-Backbone interact. energy: -2.184 local terms energy: -453.978903 where: bonds (distance) C4'-P energy: -83.801 bonds (distance) P-C4' energy: -75.398 flat angles C4'-P-C4' energy: -101.756 flat angles P-C4'-P energy: -63.311 tors. eta vs tors. theta energy: -129.712 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1551.570145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.570145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.693292 (E_RNA) where: Base-Base interactions energy: -1096.761 where: short stacking energy: -450.923 Base-Backbone interact. energy: -1.982 local terms energy: -456.951069 where: bonds (distance) C4'-P energy: -78.257 bonds (distance) P-C4' energy: -80.462 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -73.776 tors. eta vs tors. theta energy: -135.823 Dist. restrs. and SS energy: 4.123 (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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1517.098506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.098506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.877909 (E_RNA) where: Base-Base interactions energy: -1100.276 where: short stacking energy: -437.277 Base-Backbone interact. energy: 1.909 local terms energy: -429.511091 where: bonds (distance) C4'-P energy: -72.767 bonds (distance) P-C4' energy: -82.353 flat angles C4'-P-C4' energy: -89.718 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -123.706 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1396.695108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.695108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.175297 (E_RNA) where: Base-Base interactions energy: -1010.563 where: short stacking energy: -401.721 Base-Backbone interact. energy: 4.649 local terms energy: -391.260807 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -74.971 flat angles C4'-P-C4' energy: -79.465 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -116.087 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1410.472121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.472121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.633770 (E_RNA) where: Base-Base interactions energy: -993.545 where: short stacking energy: -403.192 Base-Backbone interact. energy: -0.872 local terms energy: -419.217068 where: bonds (distance) C4'-P energy: -80.025 bonds (distance) P-C4' energy: -80.522 flat angles C4'-P-C4' energy: -89.254 flat angles P-C4'-P energy: -56.803 tors. eta vs tors. theta energy: -112.613 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1374.341879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.341879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.559573 (E_RNA) where: Base-Base interactions energy: -990.618 where: short stacking energy: -403.563 Base-Backbone interact. energy: 0.340 local terms energy: -385.281420 where: bonds (distance) C4'-P energy: -69.841 bonds (distance) P-C4' energy: -80.380 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -114.848 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1310.375726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.375726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.271519 (E_RNA) where: Base-Base interactions energy: -943.016 where: short stacking energy: -377.093 Base-Backbone interact. energy: -0.496 local terms energy: -369.759633 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -86.412 flat angles P-C4'-P energy: -61.561 tors. eta vs tors. theta energy: -98.854 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1305.203629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.203629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.673090 (E_RNA) where: Base-Base interactions energy: -931.053 where: short stacking energy: -375.359 Base-Backbone interact. energy: -0.804 local terms energy: -388.922922 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -67.086 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -56.918 tors. eta vs tors. theta energy: -105.633 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1225.831722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.831722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.501044 (E_RNA) where: Base-Base interactions energy: -873.636 where: short stacking energy: -353.790 Base-Backbone interact. energy: 1.796 local terms energy: -357.660929 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -56.052 tors. eta vs tors. theta energy: -102.451 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1172.926699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.209438 (E_RNA) where: Base-Base interactions energy: -849.012 where: short stacking energy: -327.341 Base-Backbone interact. energy: -2.147 local terms energy: -328.050547 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -69.477 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -83.101 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1590.614072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.614072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.556916 (E_RNA) where: Base-Base interactions energy: -1132.163 where: short stacking energy: -457.069 Base-Backbone interact. energy: -0.861 local terms energy: -458.532715 where: bonds (distance) C4'-P energy: -92.385 bonds (distance) P-C4' energy: -76.777 flat angles C4'-P-C4' energy: -92.850 flat angles P-C4'-P energy: -68.000 tors. eta vs tors. theta energy: -128.520 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1550.691142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.691142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.056492 (E_RNA) where: Base-Base interactions energy: -1099.427 where: short stacking energy: -445.586 Base-Backbone interact. energy: -1.150 local terms energy: -455.478975 where: bonds (distance) C4'-P energy: -80.181 bonds (distance) P-C4' energy: -80.057 flat angles C4'-P-C4' energy: -97.192 flat angles P-C4'-P energy: -68.639 tors. eta vs tors. theta energy: -129.410 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1501.989933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.989933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.596997 (E_RNA) where: Base-Base interactions energy: -1062.714 where: short stacking energy: -432.083 Base-Backbone interact. energy: -0.949 local terms energy: -448.934338 where: bonds (distance) C4'-P energy: -72.986 bonds (distance) P-C4' energy: -88.297 flat angles C4'-P-C4' energy: -99.886 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -126.571 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1416.939658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.939658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.560562 (E_RNA) where: Base-Base interactions energy: -992.268 where: short stacking energy: -402.208 Base-Backbone interact. energy: -1.058 local terms energy: -424.235032 where: bonds (distance) C4'-P energy: -83.870 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -95.235 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -119.427 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1397.223304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.223304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.192245 (E_RNA) where: Base-Base interactions energy: -997.628 where: short stacking energy: -399.413 Base-Backbone interact. energy: 0.949 local terms energy: -401.513147 where: bonds (distance) C4'-P energy: -86.669 bonds (distance) P-C4' energy: -76.756 flat angles C4'-P-C4' energy: -84.659 flat angles P-C4'-P energy: -49.645 tors. eta vs tors. theta energy: -103.785 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1362.612760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.612760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.984779 (E_RNA) where: Base-Base interactions energy: -989.201 where: short stacking energy: -406.372 Base-Backbone interact. energy: -0.617 local terms energy: -379.167063 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -89.996 flat angles P-C4'-P energy: -57.864 tors. eta vs tors. theta energy: -111.816 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1313.718223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.718223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.100889 (E_RNA) where: Base-Base interactions energy: -930.508 where: short stacking energy: -363.604 Base-Backbone interact. energy: 0.499 local terms energy: -392.147659 where: bonds (distance) C4'-P energy: -71.993 bonds (distance) P-C4' energy: -73.549 flat angles C4'-P-C4' energy: -86.768 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -106.398 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1306.550430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.550430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.721395 (E_RNA) where: Base-Base interactions energy: -945.303 where: short stacking energy: -372.334 Base-Backbone interact. energy: -0.336 local terms energy: -369.081820 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -90.122 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -102.743 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1265.184868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.184868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.502309 (E_RNA) where: Base-Base interactions energy: -922.375 where: short stacking energy: -376.452 Base-Backbone interact. energy: 5.184 local terms energy: -352.311762 where: bonds (distance) C4'-P energy: -71.688 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -75.499 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -105.748 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1152.842116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.522297 (E_RNA) where: Base-Base interactions energy: -838.686 where: short stacking energy: -317.107 Base-Backbone interact. energy: -0.202 local terms energy: -321.633895 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -74.312 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1588.565137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.565137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.184399 (E_RNA) where: Base-Base interactions energy: -1141.409 where: short stacking energy: -445.847 Base-Backbone interact. energy: 0.908 local terms energy: -448.683559 where: bonds (distance) C4'-P energy: -73.466 bonds (distance) P-C4' energy: -87.011 flat angles C4'-P-C4' energy: -96.790 flat angles P-C4'-P energy: -70.714 tors. eta vs tors. theta energy: -120.703 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1549.180184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.180184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.423157 (E_RNA) where: Base-Base interactions energy: -1103.286 where: short stacking energy: -437.464 Base-Backbone interact. energy: -1.142 local terms energy: -445.995329 where: bonds (distance) C4'-P energy: -69.452 bonds (distance) P-C4' energy: -70.900 flat angles C4'-P-C4' energy: -97.865 flat angles P-C4'-P energy: -70.565 tors. eta vs tors. theta energy: -137.213 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1464.617868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.617868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.784488 (E_RNA) where: Base-Base interactions energy: -1043.930 where: short stacking energy: -419.956 Base-Backbone interact. energy: -2.381 local terms energy: -422.472988 where: bonds (distance) C4'-P energy: -75.844 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -88.015 flat angles P-C4'-P energy: -61.438 tors. eta vs tors. theta energy: -115.500 Dist. restrs. and SS energy: 4.167 (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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1424.036536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.036536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.964826 (E_RNA) where: Base-Base interactions energy: -1014.976 where: short stacking energy: -414.649 Base-Backbone interact. energy: -0.834 local terms energy: -409.154662 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -80.701 flat angles C4'-P-C4' energy: -89.170 flat angles P-C4'-P energy: -48.489 tors. eta vs tors. theta energy: -116.118 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1369.593909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.593909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.354489 (E_RNA) where: Base-Base interactions energy: -1000.948 where: short stacking energy: -397.481 Base-Backbone interact. energy: -0.437 local terms energy: -368.970292 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -70.454 flat angles C4'-P-C4' energy: -82.585 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -104.343 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1367.738623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.738623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.883939 (E_RNA) where: Base-Base interactions energy: -976.096 where: short stacking energy: -403.018 Base-Backbone interact. energy: -1.412 local terms energy: -394.376084 where: bonds (distance) C4'-P energy: -74.192 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -85.355 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -117.535 Dist. restrs. and SS energy: 4.145 (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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1344.823862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.823862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.906462 (E_RNA) where: Base-Base interactions energy: -947.840 where: short stacking energy: -392.734 Base-Backbone interact. energy: 1.181 local terms energy: -402.476110 where: bonds (distance) C4'-P energy: -77.740 bonds (distance) P-C4' energy: -69.932 flat angles C4'-P-C4' energy: -85.724 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -116.762 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1307.953415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.953415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.194330 (E_RNA) where: Base-Base interactions energy: -943.853 where: short stacking energy: -374.198 Base-Backbone interact. energy: -1.657 local terms energy: -366.684573 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -76.459 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -94.640 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1269.134396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.134396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.986999 (E_RNA) where: Base-Base interactions energy: -925.192 where: short stacking energy: -363.538 Base-Backbone interact. energy: -0.712 local terms energy: -350.083516 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -80.052 flat angles P-C4'-P energy: -51.970 tors. eta vs tors. theta energy: -103.930 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1166.143765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.143765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.746953 (E_RNA) where: Base-Base interactions energy: -844.820 where: short stacking energy: -313.019 Base-Backbone interact. energy: -2.557 local terms energy: -323.369803 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -74.143 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -81.789 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1605.005528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.645508 (E_RNA) where: Base-Base interactions energy: -1146.740 where: short stacking energy: -455.865 Base-Backbone interact. energy: -1.734 local terms energy: -457.172048 where: bonds (distance) C4'-P energy: -84.055 bonds (distance) P-C4' energy: -83.943 flat angles C4'-P-C4' energy: -100.984 flat angles P-C4'-P energy: -63.082 tors. eta vs tors. theta energy: -125.109 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1548.568956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.568956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.532122 (E_RNA) where: Base-Base interactions energy: -1104.768 where: short stacking energy: -455.247 Base-Backbone interact. energy: -1.298 local terms energy: -449.466078 where: bonds (distance) C4'-P energy: -84.197 bonds (distance) P-C4' energy: -75.257 flat angles C4'-P-C4' energy: -92.415 flat angles P-C4'-P energy: -67.227 tors. eta vs tors. theta energy: -130.370 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1473.122097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.122097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.875309 (E_RNA) where: Base-Base interactions energy: -1038.141 where: short stacking energy: -411.523 Base-Backbone interact. energy: -2.609 local terms energy: -436.126214 where: bonds (distance) C4'-P energy: -79.390 bonds (distance) P-C4' energy: -84.695 flat angles C4'-P-C4' energy: -93.668 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -117.796 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1400.612292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.612292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.577287 (E_RNA) where: Base-Base interactions energy: -995.983 where: short stacking energy: -410.835 Base-Backbone interact. energy: -2.385 local terms energy: -403.209253 where: bonds (distance) C4'-P energy: -71.684 bonds (distance) P-C4' energy: -72.747 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -119.968 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1378.681120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.681120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.689773 (E_RNA) where: Base-Base interactions energy: -1000.033 where: short stacking energy: -411.207 Base-Backbone interact. energy: 0.799 local terms energy: -380.455532 where: bonds (distance) C4'-P energy: -69.110 bonds (distance) P-C4' energy: -77.516 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -103.067 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: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1338.093679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.093679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.651959 (E_RNA) where: Base-Base interactions energy: -988.830 where: short stacking energy: -397.424 Base-Backbone interact. energy: 0.456 local terms energy: -354.277608 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -91.697 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -103.078 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1316.088870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.088870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.943891 (E_RNA) where: Base-Base interactions energy: -958.448 where: short stacking energy: -392.392 Base-Backbone interact. energy: -0.903 local terms energy: -364.475615 where: bonds (distance) C4'-P energy: -73.399 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -72.884 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -106.014 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1283.554197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.554197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.998673 (E_RNA) where: Base-Base interactions energy: -918.134 where: short stacking energy: -366.901 Base-Backbone interact. energy: -0.694 local terms energy: -368.170103 where: bonds (distance) C4'-P energy: -69.601 bonds (distance) P-C4' energy: -69.757 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -54.561 tors. eta vs tors. theta energy: -97.452 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1269.656811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.656811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.597104 (E_RNA) where: Base-Base interactions energy: -927.121 where: short stacking energy: -349.100 Base-Backbone interact. energy: -0.252 local terms energy: -356.224340 where: bonds (distance) C4'-P energy: -70.105 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -72.397 flat angles P-C4'-P energy: -58.440 tors. eta vs tors. theta energy: -91.725 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1175.080799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.080799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.832237 (E_RNA) where: Base-Base interactions energy: -880.807 where: short stacking energy: -334.227 Base-Backbone interact. energy: -1.707 local terms energy: -297.319093 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1607.561492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.561492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.256651 (E_RNA) where: Base-Base interactions energy: -1157.023 where: short stacking energy: -447.051 Base-Backbone interact. energy: -2.011 local terms energy: -449.222276 where: bonds (distance) C4'-P energy: -80.517 bonds (distance) P-C4' energy: -82.218 flat angles C4'-P-C4' energy: -94.426 flat angles P-C4'-P energy: -66.419 tors. eta vs tors. theta energy: -125.643 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: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1525.889451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.889451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.873929 (E_RNA) where: Base-Base interactions energy: -1084.554 where: short stacking energy: -439.566 Base-Backbone interact. energy: -2.013 local terms energy: -442.306725 where: bonds (distance) C4'-P energy: -88.170 bonds (distance) P-C4' energy: -81.736 flat angles C4'-P-C4' energy: -91.507 flat angles P-C4'-P energy: -60.163 tors. eta vs tors. theta energy: -120.730 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1505.840459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.840459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.068228 (E_RNA) where: Base-Base interactions energy: -1078.877 where: short stacking energy: -449.029 Base-Backbone interact. energy: -0.538 local terms energy: -430.652814 where: bonds (distance) C4'-P energy: -72.266 bonds (distance) P-C4' energy: -68.139 flat angles C4'-P-C4' energy: -91.543 flat angles P-C4'-P energy: -66.492 tors. eta vs tors. theta energy: -132.213 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1420.120495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.120495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.108524 (E_RNA) where: Base-Base interactions energy: -1001.400 where: short stacking energy: -412.884 Base-Backbone interact. energy: -2.157 local terms energy: -417.552239 where: bonds (distance) C4'-P energy: -78.751 bonds (distance) P-C4' energy: -71.679 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -124.661 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1401.498842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.498842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.440698 (E_RNA) where: Base-Base interactions energy: -1004.165 where: short stacking energy: -383.920 Base-Backbone interact. energy: 0.310 local terms energy: -398.585747 where: bonds (distance) C4'-P energy: -77.293 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -81.085 flat angles P-C4'-P energy: -69.809 tors. eta vs tors. theta energy: -98.920 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1341.202007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.202007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.496889 (E_RNA) where: Base-Base interactions energy: -941.401 where: short stacking energy: -377.011 Base-Backbone interact. energy: -1.330 local terms energy: -406.194771 where: bonds (distance) C4'-P energy: -71.794 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -85.079 flat angles P-C4'-P energy: -62.118 tors. eta vs tors. theta energy: -107.892 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1340.049246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.049246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.044221 (E_RNA) where: Base-Base interactions energy: -950.931 where: short stacking energy: -369.256 Base-Backbone interact. energy: -0.239 local terms energy: -392.874705 where: bonds (distance) C4'-P energy: -74.834 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -86.152 flat angles P-C4'-P energy: -61.661 tors. eta vs tors. theta energy: -97.512 Dist. restrs. and SS energy: 3.995 (S_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: 87 Temperature: 1.250000 Total energy: -1289.570864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.570864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.010847 (E_RNA) where: Base-Base interactions energy: -926.823 where: short stacking energy: -356.528 Base-Backbone interact. energy: -1.512 local terms energy: -366.675743 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -78.099 flat angles C4'-P-C4' energy: -71.219 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -102.716 Dist. restrs. and SS energy: 5.440 (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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1243.121157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.121157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.818170 (E_RNA) where: Base-Base interactions energy: -913.960 where: short stacking energy: -343.247 Base-Backbone interact. energy: 0.864 local terms energy: -332.722228 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -66.934 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -94.719 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1148.143430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.143430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.560197 (E_RNA) where: Base-Base interactions energy: -830.173 where: short stacking energy: -305.258 Base-Backbone interact. energy: 3.724 local terms energy: -325.111029 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -81.508 flat angles P-C4'-P energy: -56.631 tors. eta vs tors. theta energy: -74.225 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1603.990775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.990775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.517160 (E_RNA) where: Base-Base interactions energy: -1144.457 where: short stacking energy: -441.150 Base-Backbone interact. energy: -1.134 local terms energy: -458.927031 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -89.618 flat angles C4'-P-C4' energy: -96.413 flat angles P-C4'-P energy: -69.385 tors. eta vs tors. theta energy: -119.175 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1526.114473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.114473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.229787 (E_RNA) where: Base-Base interactions energy: -1096.452 where: short stacking energy: -436.605 Base-Backbone interact. energy: 1.565 local terms energy: -437.342877 where: bonds (distance) C4'-P energy: -82.869 bonds (distance) P-C4' energy: -84.537 flat angles C4'-P-C4' energy: -84.626 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -122.536 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1536.514909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.514909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.831061 (E_RNA) where: Base-Base interactions energy: -1096.924 where: short stacking energy: -443.093 Base-Backbone interact. energy: -0.319 local terms energy: -441.587678 where: bonds (distance) C4'-P energy: -73.603 bonds (distance) P-C4' energy: -75.247 flat angles C4'-P-C4' energy: -96.407 flat angles P-C4'-P energy: -68.442 tors. eta vs tors. theta energy: -127.890 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1401.426300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.426300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.622398 (E_RNA) where: Base-Base interactions energy: -1017.624 where: short stacking energy: -416.111 Base-Backbone interact. energy: 2.505 local terms energy: -387.504071 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -68.477 flat angles C4'-P-C4' energy: -84.862 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -104.314 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1385.873767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.873767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.541076 (E_RNA) where: Base-Base interactions energy: -983.328 where: short stacking energy: -394.640 Base-Backbone interact. energy: 0.996 local terms energy: -404.209221 where: bonds (distance) C4'-P energy: -77.011 bonds (distance) P-C4' energy: -80.836 flat angles C4'-P-C4' energy: -80.528 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -115.713 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1370.670760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.670760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.576300 (E_RNA) where: Base-Base interactions energy: -1010.103 where: short stacking energy: -406.643 Base-Backbone interact. energy: -0.887 local terms energy: -366.130572 where: bonds (distance) C4'-P energy: -59.936 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -81.711 flat angles P-C4'-P energy: -53.012 tors. eta vs tors. theta energy: -107.379 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1341.839448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.839448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.407097 (E_RNA) where: Base-Base interactions energy: -971.204 where: short stacking energy: -388.606 Base-Backbone interact. energy: -0.932 local terms energy: -374.270825 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -63.190 flat angles C4'-P-C4' energy: -93.797 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -117.480 Dist. restrs. and SS energy: 4.568 (S_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: 88 Temperature: 1.250000 Total energy: -1282.106437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.106437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.000083 (E_RNA) where: Base-Base interactions energy: -935.904 where: short stacking energy: -351.108 Base-Backbone interact. energy: -1.994 local terms energy: -348.102509 where: bonds (distance) C4'-P energy: -73.252 bonds (distance) P-C4' energy: -64.984 flat angles C4'-P-C4' energy: -78.160 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -89.202 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1256.863773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.863773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.295281 (E_RNA) where: Base-Base interactions energy: -906.063 where: short stacking energy: -356.076 Base-Backbone interact. energy: -1.752 local terms energy: -355.480499 where: bonds (distance) C4'-P energy: -67.767 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -69.427 flat angles P-C4'-P energy: -52.915 tors. eta vs tors. theta energy: -94.671 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1161.780176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.780176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.287169 (E_RNA) where: Base-Base interactions energy: -859.527 where: short stacking energy: -338.690 Base-Backbone interact. energy: 3.448 local terms energy: -312.208127 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -69.496 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1606.415911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.415911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.677988 (E_RNA) where: Base-Base interactions energy: -1152.544 where: short stacking energy: -455.174 Base-Backbone interact. energy: 1.836 local terms energy: -456.970275 where: bonds (distance) C4'-P energy: -76.366 bonds (distance) P-C4' energy: -91.317 flat angles C4'-P-C4' energy: -91.644 flat angles P-C4'-P energy: -68.234 tors. eta vs tors. theta energy: -129.410 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1561.025477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.025477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.432075 (E_RNA) where: Base-Base interactions energy: -1100.727 where: short stacking energy: -445.627 Base-Backbone interact. energy: -0.935 local terms energy: -462.769684 where: bonds (distance) C4'-P energy: -84.738 bonds (distance) P-C4' energy: -89.053 flat angles C4'-P-C4' energy: -96.153 flat angles P-C4'-P energy: -61.476 tors. eta vs tors. theta energy: -131.350 Dist. restrs. and SS energy: 3.407 (S_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: -1496.460028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.460028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.563592 (E_RNA) where: Base-Base interactions energy: -1059.520 where: short stacking energy: -430.192 Base-Backbone interact. energy: -2.116 local terms energy: -438.927720 where: bonds (distance) C4'-P energy: -76.396 bonds (distance) P-C4' energy: -85.608 flat angles C4'-P-C4' energy: -94.729 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -125.013 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1419.552444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.552444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.404029 (E_RNA) where: Base-Base interactions energy: -1003.422 where: short stacking energy: -401.262 Base-Backbone interact. energy: -1.478 local terms energy: -415.503779 where: bonds (distance) C4'-P energy: -68.237 bonds (distance) P-C4' energy: -84.589 flat angles C4'-P-C4' energy: -87.326 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -116.198 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1392.103841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.103841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.329844 (E_RNA) where: Base-Base interactions energy: -998.040 where: short stacking energy: -404.832 Base-Backbone interact. energy: -1.136 local terms energy: -394.154260 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -70.832 flat angles C4'-P-C4' energy: -86.890 flat angles P-C4'-P energy: -67.729 tors. eta vs tors. theta energy: -105.002 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1365.657047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.657047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.758821 (E_RNA) where: Base-Base interactions energy: -991.013 where: short stacking energy: -381.014 Base-Backbone interact. energy: 1.321 local terms energy: -380.771570 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -80.520 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -111.345 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1331.423555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.423555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.254757 (E_RNA) where: Base-Base interactions energy: -950.087 where: short stacking energy: -383.221 Base-Backbone interact. energy: 5.138 local terms energy: -390.305766 where: bonds (distance) C4'-P energy: -69.003 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -88.744 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -108.344 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1280.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.339266 (E_RNA) where: Base-Base interactions energy: -925.435 where: short stacking energy: -374.552 Base-Backbone interact. energy: -0.411 local terms energy: -356.492808 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -71.311 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -103.503 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1251.698268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.698268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.620117 (E_RNA) where: Base-Base interactions energy: -924.458 where: short stacking energy: -375.888 Base-Backbone interact. energy: -1.052 local terms energy: -331.109483 where: bonds (distance) C4'-P energy: -64.924 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -71.654 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -92.172 Dist. restrs. and SS energy: 4.922 (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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1188.769451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.856648 (E_RNA) where: Base-Base interactions energy: -852.776 where: short stacking energy: -314.538 Base-Backbone interact. energy: 1.444 local terms energy: -342.524414 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -84.088 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1582.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.036088 (E_RNA) where: Base-Base interactions energy: -1137.070 where: short stacking energy: -436.205 Base-Backbone interact. energy: -0.263 local terms energy: -445.703503 where: bonds (distance) C4'-P energy: -81.594 bonds (distance) P-C4' energy: -87.756 flat angles C4'-P-C4' energy: -93.645 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -124.313 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1544.618923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.618923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.646542 (E_RNA) where: Base-Base interactions energy: -1099.284 where: short stacking energy: -442.649 Base-Backbone interact. energy: -0.945 local terms energy: -446.418244 where: bonds (distance) C4'-P energy: -83.355 bonds (distance) P-C4' energy: -80.667 flat angles C4'-P-C4' energy: -88.673 flat angles P-C4'-P energy: -61.857 tors. eta vs tors. theta energy: -131.866 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1497.542769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.542769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.700129 (E_RNA) where: Base-Base interactions energy: -1039.966 where: short stacking energy: -410.844 Base-Backbone interact. energy: -2.386 local terms energy: -459.347393 where: bonds (distance) C4'-P energy: -81.054 bonds (distance) P-C4' energy: -88.864 flat angles C4'-P-C4' energy: -93.314 flat angles P-C4'-P energy: -73.958 tors. eta vs tors. theta energy: -122.157 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1396.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.304601 (E_RNA) where: Base-Base interactions energy: -997.221 where: short stacking energy: -411.647 Base-Backbone interact. energy: -0.472 local terms energy: -401.611257 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -76.633 flat angles C4'-P-C4' energy: -86.368 flat angles P-C4'-P energy: -58.159 tors. eta vs tors. theta energy: -111.077 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1408.726033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.726033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.373175 (E_RNA) where: Base-Base interactions energy: -1015.977 where: short stacking energy: -408.572 Base-Backbone interact. energy: -0.213 local terms energy: -400.851610 where: bonds (distance) C4'-P energy: -74.381 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -86.308 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -119.505 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1350.444689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.444689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.570193 (E_RNA) where: Base-Base interactions energy: -948.736 where: short stacking energy: -364.721 Base-Backbone interact. energy: -0.719 local terms energy: -402.115074 where: bonds (distance) C4'-P energy: -83.477 bonds (distance) P-C4' energy: -80.328 flat angles C4'-P-C4' energy: -86.694 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -104.772 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1301.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.193447 (E_RNA) where: Base-Base interactions energy: -938.621 where: short stacking energy: -400.002 Base-Backbone interact. energy: -0.615 local terms energy: -368.102107 where: bonds (distance) C4'-P energy: -76.669 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -74.635 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -97.289 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1306.092483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.092483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.303593 (E_RNA) where: Base-Base interactions energy: -950.710 where: short stacking energy: -380.901 Base-Backbone interact. energy: -1.073 local terms energy: -359.520546 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -65.578 flat angles C4'-P-C4' energy: -72.477 flat angles P-C4'-P energy: -52.758 tors. eta vs tors. theta energy: -103.648 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1242.273683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.273683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.272130 (E_RNA) where: Base-Base interactions energy: -911.561 where: short stacking energy: -357.031 Base-Backbone interact. energy: -0.771 local terms energy: -336.939746 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -90.644 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1204.641812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.641812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.876493 (E_RNA) where: Base-Base interactions energy: -876.916 where: short stacking energy: -344.709 Base-Backbone interact. energy: 1.556 local terms energy: -331.516701 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -71.505 flat angles C4'-P-C4' energy: -74.540 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -94.361 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: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1592.252376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.252376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.950640 (E_RNA) where: Base-Base interactions energy: -1153.909 where: short stacking energy: -457.026 Base-Backbone interact. energy: -0.740 local terms energy: -438.302128 where: bonds (distance) C4'-P energy: -92.636 bonds (distance) P-C4' energy: -75.601 flat angles C4'-P-C4' energy: -91.110 flat angles P-C4'-P energy: -56.905 tors. eta vs tors. theta energy: -122.051 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1560.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.162191 (E_RNA) where: Base-Base interactions energy: -1115.038 where: short stacking energy: -446.442 Base-Backbone interact. energy: 5.427 local terms energy: -452.551403 where: bonds (distance) C4'-P energy: -85.959 bonds (distance) P-C4' energy: -86.068 flat angles C4'-P-C4' energy: -87.044 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -128.226 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1488.540723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.540723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.939071 (E_RNA) where: Base-Base interactions energy: -1065.979 where: short stacking energy: -432.199 Base-Backbone interact. energy: -0.579 local terms energy: -425.947195 where: bonds (distance) C4'-P energy: -73.799 bonds (distance) P-C4' energy: -85.003 flat angles C4'-P-C4' energy: -90.377 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -117.176 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1454.326892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.326892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.322128 (E_RNA) where: Base-Base interactions energy: -1035.214 where: short stacking energy: -411.549 Base-Backbone interact. energy: -0.440 local terms energy: -424.029537 where: bonds (distance) C4'-P energy: -73.038 bonds (distance) P-C4' energy: -90.200 flat angles C4'-P-C4' energy: -87.495 flat angles P-C4'-P energy: -60.694 tors. eta vs tors. theta energy: -112.602 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1371.341690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.341690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.003801 (E_RNA) where: Base-Base interactions energy: -965.375 where: short stacking energy: -387.257 Base-Backbone interact. energy: 0.328 local terms energy: -408.956625 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -82.493 flat angles C4'-P-C4' energy: -89.469 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -108.981 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1346.204516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.204516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.121877 (E_RNA) where: Base-Base interactions energy: -981.957 where: short stacking energy: -389.401 Base-Backbone interact. energy: -2.772 local terms energy: -364.809440 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -91.367 flat angles P-C4'-P energy: -49.606 tors. eta vs tors. theta energy: -105.132 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1307.521242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.521242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.321538 (E_RNA) where: Base-Base interactions energy: -954.541 where: short stacking energy: -384.680 Base-Backbone interact. energy: -1.426 local terms energy: -353.354117 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -76.683 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -99.871 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1309.268184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.268184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.756877 (E_RNA) where: Base-Base interactions energy: -930.939 where: short stacking energy: -380.064 Base-Backbone interact. energy: 0.544 local terms energy: -383.361243 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -66.769 tors. eta vs tors. theta energy: -110.054 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1263.104045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.104045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.594358 (E_RNA) where: Base-Base interactions energy: -923.419 where: short stacking energy: -355.853 Base-Backbone interact. energy: -1.069 local terms energy: -340.106409 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -85.741 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -97.592 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1216.501341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.501341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.551569 (E_RNA) where: Base-Base interactions energy: -879.191 where: short stacking energy: -342.948 Base-Backbone interact. energy: -1.383 local terms energy: -337.976892 where: bonds (distance) C4'-P energy: -61.817 bonds (distance) P-C4' energy: -70.342 flat angles C4'-P-C4' energy: -75.022 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -90.043 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1580.978406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.978406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.524644 (E_RNA) where: Base-Base interactions energy: -1130.484 where: short stacking energy: -455.974 Base-Backbone interact. energy: -2.305 local terms energy: -448.736161 where: bonds (distance) C4'-P energy: -77.791 bonds (distance) P-C4' energy: -80.472 flat angles C4'-P-C4' energy: -93.792 flat angles P-C4'-P energy: -69.931 tors. eta vs tors. theta energy: -126.749 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: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1572.861878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.861878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.225679 (E_RNA) where: Base-Base interactions energy: -1115.132 where: short stacking energy: -456.299 Base-Backbone interact. energy: -0.462 local terms energy: -459.631710 where: bonds (distance) C4'-P energy: -83.988 bonds (distance) P-C4' energy: -86.121 flat angles C4'-P-C4' energy: -84.122 flat angles P-C4'-P energy: -67.584 tors. eta vs tors. theta energy: -137.816 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1498.144787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.144787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.742299 (E_RNA) where: Base-Base interactions energy: -1074.042 where: short stacking energy: -426.347 Base-Backbone interact. energy: -0.948 local terms energy: -426.751914 where: bonds (distance) C4'-P energy: -79.890 bonds (distance) P-C4' energy: -80.603 flat angles C4'-P-C4' energy: -85.689 flat angles P-C4'-P energy: -62.246 tors. eta vs tors. theta energy: -118.324 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1451.033654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.033654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.609621 (E_RNA) where: Base-Base interactions energy: -1051.141 where: short stacking energy: -418.076 Base-Backbone interact. energy: 1.590 local terms energy: -407.682046 where: bonds (distance) C4'-P energy: -73.920 bonds (distance) P-C4' energy: -74.434 flat angles C4'-P-C4' energy: -89.787 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -112.460 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1400.735754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.735754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.456683 (E_RNA) where: Base-Base interactions energy: -977.046 where: short stacking energy: -409.949 Base-Backbone interact. energy: 1.267 local terms energy: -427.677021 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -84.355 flat angles C4'-P-C4' energy: -88.384 flat angles P-C4'-P energy: -55.190 tors. eta vs tors. theta energy: -126.347 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1352.453499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.453499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.096989 (E_RNA) where: Base-Base interactions energy: -960.687 where: short stacking energy: -384.856 Base-Backbone interact. energy: 0.312 local terms energy: -393.721556 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -91.554 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -107.051 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1311.287562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.287562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.888569 (E_RNA) where: Base-Base interactions energy: -955.839 where: short stacking energy: -384.963 Base-Backbone interact. energy: 0.318 local terms energy: -357.367771 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -108.192 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1319.016640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.016640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.056361 (E_RNA) where: Base-Base interactions energy: -956.700 where: short stacking energy: -378.060 Base-Backbone interact. energy: 1.273 local terms energy: -366.628786 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -83.281 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -109.545 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1279.729086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.729086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.641903 (E_RNA) where: Base-Base interactions energy: -936.376 where: short stacking energy: -373.289 Base-Backbone interact. energy: -0.761 local terms energy: -345.504654 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -79.475 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -99.707 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1192.418936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.418936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.669004 (E_RNA) where: Base-Base interactions energy: -858.436 where: short stacking energy: -325.861 Base-Backbone interact. energy: -2.317 local terms energy: -334.915878 where: bonds (distance) C4'-P energy: -66.464 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -90.459 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1586.861074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.861074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.773091 (E_RNA) where: Base-Base interactions energy: -1142.844 where: short stacking energy: -460.429 Base-Backbone interact. energy: -1.636 local terms energy: -443.292624 where: bonds (distance) C4'-P energy: -80.202 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -91.557 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -128.125 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1553.636701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.636701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.607900 (E_RNA) where: Base-Base interactions energy: -1100.868 where: short stacking energy: -449.416 Base-Backbone interact. energy: -0.175 local terms energy: -454.565545 where: bonds (distance) C4'-P energy: -78.665 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -92.837 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: -129.764 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1507.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.579296 (E_RNA) where: Base-Base interactions energy: -1088.230 where: short stacking energy: -430.157 Base-Backbone interact. energy: -1.335 local terms energy: -422.014606 where: bonds (distance) C4'-P energy: -73.220 bonds (distance) P-C4' energy: -71.323 flat angles C4'-P-C4' energy: -91.969 flat angles P-C4'-P energy: -62.292 tors. eta vs tors. theta energy: -123.211 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1454.873634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.873634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.988302 (E_RNA) where: Base-Base interactions energy: -1028.863 where: short stacking energy: -421.399 Base-Backbone interact. energy: -1.021 local terms energy: -428.103840 where: bonds (distance) C4'-P energy: -73.002 bonds (distance) P-C4' energy: -80.700 flat angles C4'-P-C4' energy: -86.316 flat angles P-C4'-P energy: -66.120 tors. eta vs tors. theta energy: -121.966 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1374.669968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.669968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.272315 (E_RNA) where: Base-Base interactions energy: -989.120 where: short stacking energy: -403.487 Base-Backbone interact. energy: 2.255 local terms energy: -390.407078 where: bonds (distance) C4'-P energy: -75.259 bonds (distance) P-C4' energy: -73.830 flat angles C4'-P-C4' energy: -78.500 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -121.076 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1331.915937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.915937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.595984 (E_RNA) where: Base-Base interactions energy: -935.376 where: short stacking energy: -385.488 Base-Backbone interact. energy: -0.774 local terms energy: -397.446244 where: bonds (distance) C4'-P energy: -76.046 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -92.248 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -107.325 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1334.689410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.689410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.796428 (E_RNA) where: Base-Base interactions energy: -964.525 where: short stacking energy: -385.339 Base-Backbone interact. energy: -0.314 local terms energy: -370.957793 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -83.211 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -110.641 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: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1319.549804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.549804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.368305 (E_RNA) where: Base-Base interactions energy: -946.310 where: short stacking energy: -371.788 Base-Backbone interact. energy: 0.289 local terms energy: -376.346770 where: bonds (distance) C4'-P energy: -71.120 bonds (distance) P-C4' energy: -79.042 flat angles C4'-P-C4' energy: -79.343 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -100.651 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1245.368298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.368298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.289281 (E_RNA) where: Base-Base interactions energy: -922.623 where: short stacking energy: -361.421 Base-Backbone interact. energy: -2.158 local terms energy: -322.508781 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -70.976 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -94.469 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1190.745830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.745830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.198198 (E_RNA) where: Base-Base interactions energy: -859.904 where: short stacking energy: -323.218 Base-Backbone interact. energy: -0.926 local terms energy: -331.368446 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -70.581 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -78.025 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1599.842403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.842403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.575826 (E_RNA) where: Base-Base interactions energy: -1143.259 where: short stacking energy: -451.359 Base-Backbone interact. energy: -2.289 local terms energy: -455.027639 where: bonds (distance) C4'-P energy: -83.697 bonds (distance) P-C4' energy: -83.745 flat angles C4'-P-C4' energy: -102.130 flat angles P-C4'-P energy: -63.162 tors. eta vs tors. theta energy: -122.293 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1541.293127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.293127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.851258 (E_RNA) where: Base-Base interactions energy: -1091.423 where: short stacking energy: -433.653 Base-Backbone interact. energy: -2.023 local terms energy: -448.404657 where: bonds (distance) C4'-P energy: -80.019 bonds (distance) P-C4' energy: -90.084 flat angles C4'-P-C4' energy: -91.405 flat angles P-C4'-P energy: -62.641 tors. eta vs tors. theta energy: -124.255 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1514.411331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.411331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.444739 (E_RNA) where: Base-Base interactions energy: -1083.697 where: short stacking energy: -436.876 Base-Backbone interact. energy: -1.396 local terms energy: -431.351306 where: bonds (distance) C4'-P energy: -75.135 bonds (distance) P-C4' energy: -82.322 flat angles C4'-P-C4' energy: -90.775 flat angles P-C4'-P energy: -59.339 tors. eta vs tors. theta energy: -123.780 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1453.201131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.201131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.603623 (E_RNA) where: Base-Base interactions energy: -1047.546 where: short stacking energy: -400.766 Base-Backbone interact. energy: -3.226 local terms energy: -405.830817 where: bonds (distance) C4'-P energy: -84.456 bonds (distance) P-C4' energy: -72.212 flat angles C4'-P-C4' energy: -84.902 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -103.473 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1362.075323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.075323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.622664 (E_RNA) where: Base-Base interactions energy: -968.442 where: short stacking energy: -387.091 Base-Backbone interact. energy: -0.645 local terms energy: -394.535468 where: bonds (distance) C4'-P energy: -68.954 bonds (distance) P-C4' energy: -74.630 flat angles C4'-P-C4' energy: -90.464 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -111.905 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1361.185940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.185940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.117601 (E_RNA) where: Base-Base interactions energy: -960.555 where: short stacking energy: -410.230 Base-Backbone interact. energy: -0.416 local terms energy: -403.146091 where: bonds (distance) C4'-P energy: -76.320 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -90.282 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -116.833 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: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1337.140766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.140766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.755941 (E_RNA) where: Base-Base interactions energy: -966.736 where: short stacking energy: -399.250 Base-Backbone interact. energy: 1.903 local terms energy: -374.923126 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -77.591 flat angles C4'-P-C4' energy: -72.192 flat angles P-C4'-P energy: -65.561 tors. eta vs tors. theta energy: -103.869 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1290.180237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.180237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.214701 (E_RNA) where: Base-Base interactions energy: -931.437 where: short stacking energy: -369.410 Base-Backbone interact. energy: 0.218 local terms energy: -359.996028 where: bonds (distance) C4'-P energy: -66.976 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -54.555 tors. eta vs tors. theta energy: -101.653 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1226.638902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.638902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.366885 (E_RNA) where: Base-Base interactions energy: -893.938 where: short stacking energy: -353.789 Base-Backbone interact. energy: -0.929 local terms energy: -337.500023 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -61.475 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -56.174 tors. eta vs tors. theta energy: -89.251 Dist. restrs. and SS energy: 5.728 (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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1173.490990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.490990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.028810 (E_RNA) where: Base-Base interactions energy: -876.810 where: short stacking energy: -348.166 Base-Backbone interact. energy: 0.710 local terms energy: -306.929235 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: 9.538 (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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1600.740056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.740056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.053711 (E_RNA) where: Base-Base interactions energy: -1148.661 where: short stacking energy: -443.892 Base-Backbone interact. energy: -1.385 local terms energy: -451.007471 where: bonds (distance) C4'-P energy: -77.707 bonds (distance) P-C4' energy: -89.810 flat angles C4'-P-C4' energy: -99.144 flat angles P-C4'-P energy: -63.563 tors. eta vs tors. theta energy: -120.783 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1545.865589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.865589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.239084 (E_RNA) where: Base-Base interactions energy: -1092.976 where: short stacking energy: -458.047 Base-Backbone interact. energy: -0.059 local terms energy: -454.203475 where: bonds (distance) C4'-P energy: -82.119 bonds (distance) P-C4' energy: -87.865 flat angles C4'-P-C4' energy: -85.413 flat angles P-C4'-P energy: -60.812 tors. eta vs tors. theta energy: -137.995 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1492.633616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.633616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.412850 (E_RNA) where: Base-Base interactions energy: -1075.221 where: short stacking energy: -420.349 Base-Backbone interact. energy: -0.748 local terms energy: -417.443911 where: bonds (distance) C4'-P energy: -76.883 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -83.957 flat angles P-C4'-P energy: -58.626 tors. eta vs tors. theta energy: -115.226 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1459.256060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.256060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.807640 (E_RNA) where: Base-Base interactions energy: -1060.833 where: short stacking energy: -425.588 Base-Backbone interact. energy: -3.410 local terms energy: -398.563955 where: bonds (distance) C4'-P energy: -67.751 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -88.559 flat angles P-C4'-P energy: -58.829 tors. eta vs tors. theta energy: -115.303 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1378.027950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.027950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.256571 (E_RNA) where: Base-Base interactions energy: -985.700 where: short stacking energy: -395.949 Base-Backbone interact. energy: -0.973 local terms energy: -393.584025 where: bonds (distance) C4'-P energy: -73.813 bonds (distance) P-C4' energy: -73.542 flat angles C4'-P-C4' energy: -82.608 flat angles P-C4'-P energy: -52.215 tors. eta vs tors. theta energy: -111.406 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1358.871291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.871291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.143925 (E_RNA) where: Base-Base interactions energy: -969.528 where: short stacking energy: -393.337 Base-Backbone interact. energy: -1.385 local terms energy: -390.230417 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -90.940 flat angles P-C4'-P energy: -58.075 tors. eta vs tors. theta energy: -110.091 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1317.380808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.380808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.898647 (E_RNA) where: Base-Base interactions energy: -959.094 where: short stacking energy: -373.217 Base-Backbone interact. energy: -0.997 local terms energy: -358.807813 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -88.742 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -92.778 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1322.190020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.190020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.462637 (E_RNA) where: Base-Base interactions energy: -952.314 where: short stacking energy: -380.504 Base-Backbone interact. energy: 0.331 local terms energy: -371.479016 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -62.550 tors. eta vs tors. theta energy: -107.764 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1223.135405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.135405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.338551 (E_RNA) where: Base-Base interactions energy: -893.455 where: short stacking energy: -359.668 Base-Backbone interact. energy: -1.507 local terms energy: -334.376004 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -97.742 Dist. restrs. and SS energy: 6.203 (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: 95 Temperature: 1.350000 Total energy: -1219.352555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.352555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.389704 (E_RNA) where: Base-Base interactions energy: -872.544 where: short stacking energy: -335.323 Base-Backbone interact. energy: 1.054 local terms energy: -352.899388 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -86.220 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -92.178 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1579.836441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.836441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.840709 (E_RNA) where: Base-Base interactions energy: -1133.308 where: short stacking energy: -467.030 Base-Backbone interact. energy: -0.910 local terms energy: -446.623063 where: bonds (distance) C4'-P energy: -76.618 bonds (distance) P-C4' energy: -81.030 flat angles C4'-P-C4' energy: -96.326 flat angles P-C4'-P energy: -65.292 tors. eta vs tors. theta energy: -127.357 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1541.884094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.884094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.517510 (E_RNA) where: Base-Base interactions energy: -1095.791 where: short stacking energy: -440.035 Base-Backbone interact. energy: -0.270 local terms energy: -447.456467 where: bonds (distance) C4'-P energy: -84.081 bonds (distance) P-C4' energy: -74.281 flat angles C4'-P-C4' energy: -89.552 flat angles P-C4'-P energy: -73.148 tors. eta vs tors. theta energy: -126.394 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1479.274127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.274127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.625239 (E_RNA) where: Base-Base interactions energy: -1070.734 where: short stacking energy: -436.425 Base-Backbone interact. energy: -0.811 local terms energy: -412.080693 where: bonds (distance) C4'-P energy: -79.015 bonds (distance) P-C4' energy: -73.193 flat angles C4'-P-C4' energy: -94.892 flat angles P-C4'-P energy: -58.331 tors. eta vs tors. theta energy: -106.649 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1459.407314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.407314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.475540 (E_RNA) where: Base-Base interactions energy: -1033.959 where: short stacking energy: -418.890 Base-Backbone interact. energy: -1.043 local terms energy: -428.473200 where: bonds (distance) C4'-P energy: -75.782 bonds (distance) P-C4' energy: -78.515 flat angles C4'-P-C4' energy: -98.299 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -116.892 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1404.783937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.783937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.818007 (E_RNA) where: Base-Base interactions energy: -997.278 where: short stacking energy: -412.331 Base-Backbone interact. energy: -0.582 local terms energy: -407.957751 where: bonds (distance) C4'-P energy: -65.758 bonds (distance) P-C4' energy: -81.859 flat angles C4'-P-C4' energy: -91.417 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -118.805 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1365.362560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.362560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.159632 (E_RNA) where: Base-Base interactions energy: -962.594 where: short stacking energy: -388.381 Base-Backbone interact. energy: -0.687 local terms energy: -402.878715 where: bonds (distance) C4'-P energy: -72.666 bonds (distance) P-C4' energy: -86.847 flat angles C4'-P-C4' energy: -78.702 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -104.880 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1314.631028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.631028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.076178 (E_RNA) where: Base-Base interactions energy: -945.250 where: short stacking energy: -366.143 Base-Backbone interact. energy: -1.296 local terms energy: -371.529539 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -85.474 flat angles P-C4'-P energy: -57.793 tors. eta vs tors. theta energy: -101.960 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1322.372348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.372348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.224128 (E_RNA) where: Base-Base interactions energy: -946.398 where: short stacking energy: -368.136 Base-Backbone interact. energy: -1.259 local terms energy: -375.567259 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -99.523 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1221.512089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.512089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.560610 (E_RNA) where: Base-Base interactions energy: -902.062 where: short stacking energy: -354.599 Base-Backbone interact. energy: 1.398 local terms energy: -322.896185 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -70.740 flat angles C4'-P-C4' energy: -72.604 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -91.477 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1224.545245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.545245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.795158 (E_RNA) where: Base-Base interactions energy: -892.237 where: short stacking energy: -357.174 Base-Backbone interact. energy: 1.437 local terms energy: -338.995559 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -65.222 flat angles P-C4'-P energy: -57.193 tors. eta vs tors. theta energy: -101.200 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1586.782110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.782110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.567448 (E_RNA) where: Base-Base interactions energy: -1143.133 where: short stacking energy: -457.950 Base-Backbone interact. energy: -0.438 local terms energy: -443.995944 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -86.242 flat angles C4'-P-C4' energy: -97.101 flat angles P-C4'-P energy: -58.205 tors. eta vs tors. theta energy: -122.381 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1517.035203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.035203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.817367 (E_RNA) where: Base-Base interactions energy: -1060.439 where: short stacking energy: -431.154 Base-Backbone interact. energy: 2.453 local terms energy: -460.831412 where: bonds (distance) C4'-P energy: -84.284 bonds (distance) P-C4' energy: -83.496 flat angles C4'-P-C4' energy: -94.583 flat angles P-C4'-P energy: -63.238 tors. eta vs tors. theta energy: -135.231 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1487.634039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.634039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.065940 (E_RNA) where: Base-Base interactions energy: -1066.213 where: short stacking energy: -411.914 Base-Backbone interact. energy: 4.520 local terms energy: -429.372931 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -80.862 flat angles C4'-P-C4' energy: -90.450 flat angles P-C4'-P energy: -59.720 tors. eta vs tors. theta energy: -116.077 Dist. restrs. and SS energy: 3.432 (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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1457.219075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.219075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.089136 (E_RNA) where: Base-Base interactions energy: -1051.875 where: short stacking energy: -425.574 Base-Backbone interact. energy: -1.346 local terms energy: -406.868087 where: bonds (distance) C4'-P energy: -65.043 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -96.657 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -115.667 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1367.398594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.398594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.359538 (E_RNA) where: Base-Base interactions energy: -992.985 where: short stacking energy: -403.862 Base-Backbone interact. energy: -0.644 local terms energy: -375.730646 where: bonds (distance) C4'-P energy: -76.044 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -108.348 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1358.708749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.708749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.758688 (E_RNA) where: Base-Base interactions energy: -967.357 where: short stacking energy: -383.288 Base-Backbone interact. energy: 1.490 local terms energy: -397.891293 where: bonds (distance) C4'-P energy: -81.449 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -85.425 flat angles P-C4'-P energy: -59.751 tors. eta vs tors. theta energy: -102.735 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1293.879494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.879494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.899659 (E_RNA) where: Base-Base interactions energy: -931.005 where: short stacking energy: -361.419 Base-Backbone interact. energy: -1.475 local terms energy: -365.587408 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -86.916 flat angles C4'-P-C4' energy: -71.158 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -97.622 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1299.546618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.546618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.308137 (E_RNA) where: Base-Base interactions energy: -943.376 where: short stacking energy: -366.232 Base-Backbone interact. energy: -1.205 local terms energy: -355.726342 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -74.315 flat angles C4'-P-C4' energy: -72.314 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -97.424 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1187.074566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.074566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.265859 (E_RNA) where: Base-Base interactions energy: -853.138 where: short stacking energy: -325.317 Base-Backbone interact. energy: -1.396 local terms energy: -334.732043 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -75.443 flat angles C4'-P-C4' energy: -80.043 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -83.892 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1211.852748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.852748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.484240 (E_RNA) where: Base-Base interactions energy: -886.476 where: short stacking energy: -353.587 Base-Backbone interact. energy: 0.099 local terms energy: -328.107927 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -64.989 flat angles C4'-P-C4' energy: -69.840 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1596.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.853424 (E_RNA) where: Base-Base interactions energy: -1141.312 where: short stacking energy: -453.944 Base-Backbone interact. energy: -0.856 local terms energy: -455.685642 where: bonds (distance) C4'-P energy: -78.296 bonds (distance) P-C4' energy: -94.080 flat angles C4'-P-C4' energy: -97.270 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -131.516 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1554.777998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.777998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.864598 (E_RNA) where: Base-Base interactions energy: -1108.405 where: short stacking energy: -467.894 Base-Backbone interact. energy: -0.448 local terms energy: -447.012055 where: bonds (distance) C4'-P energy: -78.386 bonds (distance) P-C4' energy: -74.726 flat angles C4'-P-C4' energy: -96.134 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -136.034 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: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1485.317531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.317531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.368644 (E_RNA) where: Base-Base interactions energy: -1058.709 where: short stacking energy: -414.190 Base-Backbone interact. energy: -1.130 local terms energy: -427.529093 where: bonds (distance) C4'-P energy: -79.028 bonds (distance) P-C4' energy: -82.944 flat angles C4'-P-C4' energy: -84.797 flat angles P-C4'-P energy: -63.335 tors. eta vs tors. theta energy: -117.425 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1468.059677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.059677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.384496 (E_RNA) where: Base-Base interactions energy: -1053.089 where: short stacking energy: -437.955 Base-Backbone interact. energy: 1.480 local terms energy: -418.774912 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -79.590 flat angles C4'-P-C4' energy: -90.111 flat angles P-C4'-P energy: -60.250 tors. eta vs tors. theta energy: -122.106 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1407.640313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.640313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.991686 (E_RNA) where: Base-Base interactions energy: -1011.570 where: short stacking energy: -418.026 Base-Backbone interact. energy: 1.771 local terms energy: -400.193300 where: bonds (distance) C4'-P energy: -80.153 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -88.756 flat angles P-C4'-P energy: -63.585 tors. eta vs tors. theta energy: -115.783 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1365.629450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.629450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.682077 (E_RNA) where: Base-Base interactions energy: -943.221 where: short stacking energy: -389.665 Base-Backbone interact. energy: -0.111 local terms energy: -429.349698 where: bonds (distance) C4'-P energy: -77.508 bonds (distance) P-C4' energy: -84.507 flat angles C4'-P-C4' energy: -97.497 flat angles P-C4'-P energy: -70.399 tors. eta vs tors. theta energy: -99.439 Dist. restrs. and SS energy: 7.053 (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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1345.845643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.845643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.750163 (E_RNA) where: Base-Base interactions energy: -932.538 where: short stacking energy: -365.787 Base-Backbone interact. energy: -2.519 local terms energy: -412.692696 where: bonds (distance) C4'-P energy: -80.598 bonds (distance) P-C4' energy: -74.279 flat angles C4'-P-C4' energy: -88.676 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -110.680 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1266.431524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.431524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.098758 (E_RNA) where: Base-Base interactions energy: -919.525 where: short stacking energy: -364.213 Base-Backbone interact. energy: 0.500 local terms energy: -351.041403 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -103.128 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1232.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.863531 (E_RNA) where: Base-Base interactions energy: -905.295 where: short stacking energy: -356.571 Base-Backbone interact. energy: -2.374 local terms energy: -328.194331 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1174.915246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.915246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.014532 (E_RNA) where: Base-Base interactions energy: -863.167 where: short stacking energy: -332.141 Base-Backbone interact. energy: 5.218 local terms energy: -321.065011 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -61.914 flat angles C4'-P-C4' energy: -75.696 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -92.647 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1605.393559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.393559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.233770 (E_RNA) where: Base-Base interactions energy: -1157.190 where: short stacking energy: -456.842 Base-Backbone interact. energy: -1.732 local terms energy: -447.311411 where: bonds (distance) C4'-P energy: -73.396 bonds (distance) P-C4' energy: -93.130 flat angles C4'-P-C4' energy: -94.024 flat angles P-C4'-P energy: -58.269 tors. eta vs tors. theta energy: -128.493 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: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1551.715065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.715065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.893921 (E_RNA) where: Base-Base interactions energy: -1126.451 where: short stacking energy: -451.100 Base-Backbone interact. energy: -0.477 local terms energy: -425.966110 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -82.897 flat angles C4'-P-C4' energy: -88.972 flat angles P-C4'-P energy: -70.438 tors. eta vs tors. theta energy: -124.017 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1487.904992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.904992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.199794 (E_RNA) where: Base-Base interactions energy: -1073.766 where: short stacking energy: -422.864 Base-Backbone interact. energy: -1.053 local terms energy: -417.381642 where: bonds (distance) C4'-P energy: -79.687 bonds (distance) P-C4' energy: -74.013 flat angles C4'-P-C4' energy: -81.454 flat angles P-C4'-P energy: -66.845 tors. eta vs tors. theta energy: -115.383 Dist. restrs. and SS energy: 4.295 (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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1454.662773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.662773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.369739 (E_RNA) where: Base-Base interactions energy: -1047.698 where: short stacking energy: -418.971 Base-Backbone interact. energy: -0.477 local terms energy: -408.194088 where: bonds (distance) C4'-P energy: -73.121 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -94.130 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -118.925 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1404.258540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.258540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.851152 (E_RNA) where: Base-Base interactions energy: -1016.618 where: short stacking energy: -411.100 Base-Backbone interact. energy: -0.496 local terms energy: -387.737025 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -76.005 flat angles C4'-P-C4' energy: -88.820 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -117.488 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1375.871855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.871855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.876761 (E_RNA) where: Base-Base interactions energy: -970.228 where: short stacking energy: -388.014 Base-Backbone interact. energy: 3.339 local terms energy: -409.987571 where: bonds (distance) C4'-P energy: -72.789 bonds (distance) P-C4' energy: -83.337 flat angles C4'-P-C4' energy: -89.780 flat angles P-C4'-P energy: -63.460 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1334.282085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.282085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.688593 (E_RNA) where: Base-Base interactions energy: -951.199 where: short stacking energy: -377.958 Base-Backbone interact. energy: -1.000 local terms energy: -384.986836 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -67.933 flat angles C4'-P-C4' energy: -90.760 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -102.240 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1285.636744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.636744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.858936 (E_RNA) where: Base-Base interactions energy: -936.590 where: short stacking energy: -370.893 Base-Backbone interact. energy: -0.878 local terms energy: -350.391518 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -74.248 flat angles C4'-P-C4' energy: -70.462 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -99.816 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1261.022088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.022088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.279142 (E_RNA) where: Base-Base interactions energy: -923.424 where: short stacking energy: -347.508 Base-Backbone interact. energy: -0.463 local terms energy: -338.392415 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -52.348 tors. eta vs tors. theta energy: -100.797 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: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1157.525807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.525807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.345468 (E_RNA) where: Base-Base interactions energy: -815.469 where: short stacking energy: -314.278 Base-Backbone interact. energy: -2.638 local terms energy: -345.238861 where: bonds (distance) C4'-P energy: -81.789 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -73.824 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1597.856724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.856724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.368517 (E_RNA) where: Base-Base interactions energy: -1133.818 where: short stacking energy: -450.922 Base-Backbone interact. energy: 0.046 local terms energy: -464.596915 where: bonds (distance) C4'-P energy: -82.748 bonds (distance) P-C4' energy: -87.916 flat angles C4'-P-C4' energy: -98.555 flat angles P-C4'-P energy: -64.079 tors. eta vs tors. theta energy: -131.299 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1570.587344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.587344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.018563 (E_RNA) where: Base-Base interactions energy: -1138.487 where: short stacking energy: -459.005 Base-Backbone interact. energy: -1.398 local terms energy: -431.133017 where: bonds (distance) C4'-P energy: -79.586 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -98.188 flat angles P-C4'-P energy: -68.859 tors. eta vs tors. theta energy: -128.783 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: 100 Temperature: 1.000000 Total energy: -1488.603233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.603233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.548857 (E_RNA) where: Base-Base interactions energy: -1064.468 where: short stacking energy: -440.308 Base-Backbone interact. energy: -0.705 local terms energy: -425.376423 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -80.036 flat angles C4'-P-C4' energy: -90.944 flat angles P-C4'-P energy: -65.426 tors. eta vs tors. theta energy: -119.540 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1468.589407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.589407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.317263 (E_RNA) where: Base-Base interactions energy: -1077.300 where: short stacking energy: -432.004 Base-Backbone interact. energy: -2.083 local terms energy: -391.934091 where: bonds (distance) C4'-P energy: -77.227 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -81.802 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -117.490 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1402.683370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.683370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.995746 (E_RNA) where: Base-Base interactions energy: -1003.372 where: short stacking energy: -412.831 Base-Backbone interact. energy: 0.177 local terms energy: -402.800996 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -87.501 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -111.114 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: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1353.862802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.862802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.623504 (E_RNA) where: Base-Base interactions energy: -977.886 where: short stacking energy: -388.465 Base-Backbone interact. energy: -0.927 local terms energy: -377.810508 where: bonds (distance) C4'-P energy: -69.830 bonds (distance) P-C4' energy: -67.302 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -58.415 tors. eta vs tors. theta energy: -104.346 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: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1318.113528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.113528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.550220 (E_RNA) where: Base-Base interactions energy: -953.383 where: short stacking energy: -369.053 Base-Backbone interact. energy: -0.653 local terms energy: -368.513709 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -80.148 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -103.284 Dist. restrs. and SS energy: 4.437 (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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1264.524475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.524475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.124481 (E_RNA) where: Base-Base interactions energy: -910.464 where: short stacking energy: -354.524 Base-Backbone interact. energy: -0.005 local terms energy: -355.656154 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -68.937 flat angles C4'-P-C4' energy: -76.497 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -90.646 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1234.236785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.236785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.809468 (E_RNA) where: Base-Base interactions energy: -878.430 where: short stacking energy: -336.391 Base-Backbone interact. energy: -2.471 local terms energy: -356.908278 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -78.736 flat angles C4'-P-C4' energy: -75.286 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -99.004 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1165.954294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.954294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.536873 (E_RNA) where: Base-Base interactions energy: -834.269 where: short stacking energy: -314.055 Base-Backbone interact. energy: 3.181 local terms energy: -339.448035 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -94.008 Dist. restrs. and SS energy: 4.583 (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: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1612.829366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.829366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.378640 (E_RNA) where: Base-Base interactions energy: -1138.944 where: short stacking energy: -463.532 Base-Backbone interact. energy: -0.213 local terms energy: -474.222181 where: bonds (distance) C4'-P energy: -85.822 bonds (distance) P-C4' energy: -88.655 flat angles C4'-P-C4' energy: -100.058 flat angles P-C4'-P energy: -70.277 tors. eta vs tors. theta energy: -129.409 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1561.790897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.790897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.711769 (E_RNA) where: Base-Base interactions energy: -1106.662 where: short stacking energy: -444.595 Base-Backbone interact. energy: -2.047 local terms energy: -454.002742 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -88.638 flat angles C4'-P-C4' energy: -86.006 flat angles P-C4'-P energy: -69.825 tors. eta vs tors. theta energy: -131.209 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1487.309836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.309836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.913730 (E_RNA) where: Base-Base interactions energy: -1068.396 where: short stacking energy: -426.397 Base-Backbone interact. energy: -1.081 local terms energy: -419.436631 where: bonds (distance) C4'-P energy: -73.226 bonds (distance) P-C4' energy: -84.558 flat angles C4'-P-C4' energy: -91.007 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -118.624 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: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1483.546645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.546645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.466814 (E_RNA) where: Base-Base interactions energy: -1071.593 where: short stacking energy: -410.034 Base-Backbone interact. energy: -1.197 local terms energy: -415.676709 where: bonds (distance) C4'-P energy: -74.362 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -65.072 tors. eta vs tors. theta energy: -114.667 Dist. restrs. and SS energy: 4.920 (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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1393.712654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.712654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.584580 (E_RNA) where: Base-Base interactions energy: -985.940 where: short stacking energy: -402.937 Base-Backbone interact. energy: 1.115 local terms energy: -409.758970 where: bonds (distance) C4'-P energy: -80.099 bonds (distance) P-C4' energy: -80.944 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -60.473 tors. eta vs tors. theta energy: -113.181 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1390.182572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.182572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.602399 (E_RNA) where: Base-Base interactions energy: -992.338 where: short stacking energy: -390.280 Base-Backbone interact. energy: 0.397 local terms energy: -399.661019 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -76.414 flat angles C4'-P-C4' energy: -82.271 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -109.541 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: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1328.051588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.051588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.126168 (E_RNA) where: Base-Base interactions energy: -934.172 where: short stacking energy: -384.676 Base-Backbone interact. energy: -0.048 local terms energy: -397.906348 where: bonds (distance) C4'-P energy: -84.590 bonds (distance) P-C4' energy: -67.769 flat angles C4'-P-C4' energy: -86.250 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -105.158 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1310.247283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.247283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.338857 (E_RNA) where: Base-Base interactions energy: -948.087 where: short stacking energy: -372.510 Base-Backbone interact. energy: -0.171 local terms energy: -363.080704 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -78.384 flat angles C4'-P-C4' energy: -77.751 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -98.823 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: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1254.996473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.996473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.746528 (E_RNA) where: Base-Base interactions energy: -900.366 where: short stacking energy: -352.011 Base-Backbone interact. energy: 0.447 local terms energy: -360.828271 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -68.326 flat angles C4'-P-C4' energy: -93.817 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -92.856 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1156.439064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.439064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.764575 (E_RNA) where: Base-Base interactions energy: -837.147 where: short stacking energy: -313.104 Base-Backbone interact. energy: -0.380 local terms energy: -323.238000 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -68.100 flat angles C4'-P-C4' energy: -75.544 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1611.883084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.883084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.265056 (E_RNA) where: Base-Base interactions energy: -1149.330 where: short stacking energy: -446.749 Base-Backbone interact. energy: 0.964 local terms energy: -463.898866 where: bonds (distance) C4'-P energy: -77.776 bonds (distance) P-C4' energy: -88.376 flat angles C4'-P-C4' energy: -94.025 flat angles P-C4'-P energy: -72.585 tors. eta vs tors. theta energy: -131.138 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1566.033751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.033751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.656346 (E_RNA) where: Base-Base interactions energy: -1137.082 where: short stacking energy: -452.266 Base-Backbone interact. energy: -1.270 local terms energy: -428.304548 where: bonds (distance) C4'-P energy: -82.088 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -90.520 flat angles P-C4'-P energy: -61.666 tors. eta vs tors. theta energy: -122.921 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1522.337351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.337351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.030952 (E_RNA) where: Base-Base interactions energy: -1080.208 where: short stacking energy: -430.145 Base-Backbone interact. energy: -1.577 local terms energy: -441.246663 where: bonds (distance) C4'-P energy: -76.804 bonds (distance) P-C4' energy: -85.178 flat angles C4'-P-C4' energy: -92.103 flat angles P-C4'-P energy: -62.699 tors. eta vs tors. theta energy: -124.463 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1458.337090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.337090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.384381 (E_RNA) where: Base-Base interactions energy: -1038.958 where: short stacking energy: -412.270 Base-Backbone interact. energy: -0.306 local terms energy: -423.121001 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -74.935 flat angles C4'-P-C4' energy: -98.509 flat angles P-C4'-P energy: -56.829 tors. eta vs tors. theta energy: -123.746 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: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1403.148062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.148062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.249186 (E_RNA) where: Base-Base interactions energy: -978.926 where: short stacking energy: -406.018 Base-Backbone interact. energy: -1.496 local terms energy: -425.826969 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -78.251 flat angles C4'-P-C4' energy: -90.108 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -121.258 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1349.315829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.315829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.162979 (E_RNA) where: Base-Base interactions energy: -952.716 where: short stacking energy: -369.118 Base-Backbone interact. energy: -0.597 local terms energy: -396.850108 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -79.388 flat angles C4'-P-C4' energy: -90.571 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -105.475 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1356.395233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.395233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.233278 (E_RNA) where: Base-Base interactions energy: -978.394 where: short stacking energy: -391.783 Base-Backbone interact. energy: -0.622 local terms energy: -379.217039 where: bonds (distance) C4'-P energy: -69.607 bonds (distance) P-C4' energy: -68.744 flat angles C4'-P-C4' energy: -88.337 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -110.565 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1315.518540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.518540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.361844 (E_RNA) where: Base-Base interactions energy: -960.219 where: short stacking energy: -380.358 Base-Backbone interact. energy: -0.570 local terms energy: -355.573604 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -109.329 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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1273.656512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.656512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.773665 (E_RNA) where: Base-Base interactions energy: -923.103 where: short stacking energy: -372.872 Base-Backbone interact. energy: -0.195 local terms energy: -354.475513 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -69.052 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -97.702 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1143.337683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.337683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.269667 (E_RNA) where: Base-Base interactions energy: -837.764 where: short stacking energy: -305.604 Base-Backbone interact. energy: -0.627 local terms energy: -310.878641 where: bonds (distance) C4'-P energy: -69.103 bonds (distance) P-C4' energy: -62.197 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -86.006 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1594.695850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.695850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.009954 (E_RNA) where: Base-Base interactions energy: -1131.714 where: short stacking energy: -460.096 Base-Backbone interact. energy: -0.510 local terms energy: -463.785675 where: bonds (distance) C4'-P energy: -89.756 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -90.514 flat angles P-C4'-P energy: -72.223 tors. eta vs tors. theta energy: -132.623 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: 103 Temperature: 0.950000 Total energy: -1564.135848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.135848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.617407 (E_RNA) where: Base-Base interactions energy: -1130.039 where: short stacking energy: -439.359 Base-Backbone interact. energy: -4.241 local terms energy: -430.337973 where: bonds (distance) C4'-P energy: -68.921 bonds (distance) P-C4' energy: -83.257 flat angles C4'-P-C4' energy: -96.468 flat angles P-C4'-P energy: -63.004 tors. eta vs tors. theta energy: -118.689 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1482.469962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.469962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.751798 (E_RNA) where: Base-Base interactions energy: -1061.899 where: short stacking energy: -422.354 Base-Backbone interact. energy: -2.044 local terms energy: -420.808118 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -72.629 flat angles C4'-P-C4' energy: -94.563 flat angles P-C4'-P energy: -65.983 tors. eta vs tors. theta energy: -114.429 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1475.158769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.158769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.939017 (E_RNA) where: Base-Base interactions energy: -1064.672 where: short stacking energy: -413.129 Base-Backbone interact. energy: -0.864 local terms energy: -411.402914 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -79.954 flat angles C4'-P-C4' energy: -96.523 flat angles P-C4'-P energy: -55.231 tors. eta vs tors. theta energy: -115.636 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1384.859439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.859439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.667918 (E_RNA) where: Base-Base interactions energy: -985.186 where: short stacking energy: -398.838 Base-Backbone interact. energy: -0.899 local terms energy: -399.582272 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -82.106 flat angles C4'-P-C4' energy: -89.708 flat angles P-C4'-P energy: -57.260 tors. eta vs tors. theta energy: -115.891 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1349.462337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.462337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.525010 (E_RNA) where: Base-Base interactions energy: -978.674 where: short stacking energy: -384.621 Base-Backbone interact. energy: -1.525 local terms energy: -370.326471 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -72.244 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -106.576 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1355.585237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.585237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.354624 (E_RNA) where: Base-Base interactions energy: -959.543 where: short stacking energy: -372.745 Base-Backbone interact. energy: -0.643 local terms energy: -396.169241 where: bonds (distance) C4'-P energy: -78.555 bonds (distance) P-C4' energy: -79.337 flat angles C4'-P-C4' energy: -80.587 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -112.770 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1290.097632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.097632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.709449 (E_RNA) where: Base-Base interactions energy: -926.542 where: short stacking energy: -353.867 Base-Backbone interact. energy: 1.622 local terms energy: -366.789232 where: bonds (distance) C4'-P energy: -72.278 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -102.507 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: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1246.621701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.621701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.465190 (E_RNA) where: Base-Base interactions energy: -895.036 where: short stacking energy: -348.245 Base-Backbone interact. energy: -1.375 local terms energy: -357.047193 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -83.170 flat angles P-C4'-P energy: -58.674 tors. eta vs tors. theta energy: -90.975 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1135.474639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.474639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.027108 (E_RNA) where: Base-Base interactions energy: -836.635 where: short stacking energy: -326.990 Base-Backbone interact. energy: -1.272 local terms energy: -303.120020 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -86.735 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 5.552 (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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1583.140769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.140769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.546712 (E_RNA) where: Base-Base interactions energy: -1135.849 where: short stacking energy: -439.241 Base-Backbone interact. energy: -2.328 local terms energy: -445.370106 where: bonds (distance) C4'-P energy: -82.943 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -95.247 flat angles P-C4'-P energy: -65.359 tors. eta vs tors. theta energy: -123.445 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1587.758304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.758304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.548445 (E_RNA) where: Base-Base interactions energy: -1140.229 where: short stacking energy: -463.494 Base-Backbone interact. energy: -0.614 local terms energy: -447.706052 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -82.039 flat angles C4'-P-C4' energy: -99.486 flat angles P-C4'-P energy: -61.740 tors. eta vs tors. theta energy: -130.670 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1513.917912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.917912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.957913 (E_RNA) where: Base-Base interactions energy: -1088.130 where: short stacking energy: -436.465 Base-Backbone interact. energy: -1.602 local terms energy: -426.225777 where: bonds (distance) C4'-P energy: -87.993 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -94.174 flat angles P-C4'-P energy: -53.257 tors. eta vs tors. theta energy: -121.546 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1472.217494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.217494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.993413 (E_RNA) where: Base-Base interactions energy: -1060.814 where: short stacking energy: -417.140 Base-Backbone interact. energy: -2.254 local terms energy: -410.925467 where: bonds (distance) C4'-P energy: -68.767 bonds (distance) P-C4' energy: -80.178 flat angles C4'-P-C4' energy: -87.222 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -113.832 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1361.882003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.882003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.042127 (E_RNA) where: Base-Base interactions energy: -979.568 where: short stacking energy: -390.154 Base-Backbone interact. energy: 0.201 local terms energy: -383.675374 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -75.383 flat angles C4'-P-C4' energy: -92.788 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -92.310 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1362.830896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.830896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.553806 (E_RNA) where: Base-Base interactions energy: -977.484 where: short stacking energy: -391.785 Base-Backbone interact. energy: -1.081 local terms energy: -387.989279 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -75.551 flat angles C4'-P-C4' energy: -83.506 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -110.375 Dist. restrs. and SS energy: 3.723 (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: 104 Temperature: 1.200000 Total energy: -1325.655605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.655605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.801852 (E_RNA) where: Base-Base interactions energy: -956.146 where: short stacking energy: -381.089 Base-Backbone interact. energy: -0.897 local terms energy: -369.758175 where: bonds (distance) C4'-P energy: -75.790 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -82.590 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -106.563 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1286.377654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.377654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.794314 (E_RNA) where: Base-Base interactions energy: -941.482 where: short stacking energy: -341.774 Base-Backbone interact. energy: -0.721 local terms energy: -345.590951 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -75.931 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -95.876 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1166.617579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.617579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.416082 (E_RNA) where: Base-Base interactions energy: -845.704 where: short stacking energy: -335.126 Base-Backbone interact. energy: -2.673 local terms energy: -325.039816 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -94.042 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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1240.211282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.211282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.658298 (E_RNA) where: Base-Base interactions energy: -895.435 where: short stacking energy: -344.317 Base-Backbone interact. energy: -0.729 local terms energy: -345.494110 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -78.406 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -100.557 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1596.369597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.369597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.390718 (E_RNA) where: Base-Base interactions energy: -1153.779 where: short stacking energy: -456.280 Base-Backbone interact. energy: 1.434 local terms energy: -445.045863 where: bonds (distance) C4'-P energy: -82.628 bonds (distance) P-C4' energy: -86.305 flat angles C4'-P-C4' energy: -97.063 flat angles P-C4'-P energy: -56.108 tors. eta vs tors. theta energy: -122.942 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1542.780412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.780412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.088749 (E_RNA) where: Base-Base interactions energy: -1121.564 where: short stacking energy: -438.764 Base-Backbone interact. energy: -0.505 local terms energy: -428.019316 where: bonds (distance) C4'-P energy: -73.818 bonds (distance) P-C4' energy: -78.672 flat angles C4'-P-C4' energy: -96.183 flat angles P-C4'-P energy: -66.360 tors. eta vs tors. theta energy: -112.987 Dist. restrs. and SS energy: 7.308 (S_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: 105 Temperature: 1.000000 Total energy: -1543.664334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.664334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.430452 (E_RNA) where: Base-Base interactions energy: -1139.253 where: short stacking energy: -442.054 Base-Backbone interact. energy: -0.191 local terms energy: -404.986687 where: bonds (distance) C4'-P energy: -59.384 bonds (distance) P-C4' energy: -71.111 flat angles C4'-P-C4' energy: -89.924 flat angles P-C4'-P energy: -61.461 tors. eta vs tors. theta energy: -123.107 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: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1470.437345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.437345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.144453 (E_RNA) where: Base-Base interactions energy: -1046.460 where: short stacking energy: -435.004 Base-Backbone interact. energy: -2.466 local terms energy: -423.219425 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -74.947 flat angles C4'-P-C4' energy: -91.772 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -126.425 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1403.764782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.764782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.336341 (E_RNA) where: Base-Base interactions energy: -1002.226 where: short stacking energy: -404.984 Base-Backbone interact. energy: -2.217 local terms energy: -399.893593 where: bonds (distance) C4'-P energy: -72.607 bonds (distance) P-C4' energy: -77.992 flat angles C4'-P-C4' energy: -78.680 flat angles P-C4'-P energy: -52.864 tors. eta vs tors. theta energy: -117.752 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1346.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.416413 (E_RNA) where: Base-Base interactions energy: -980.558 where: short stacking energy: -386.294 Base-Backbone interact. energy: -1.719 local terms energy: -367.138634 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -79.499 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -96.511 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1329.925755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.925755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.771240 (E_RNA) where: Base-Base interactions energy: -980.574 where: short stacking energy: -394.602 Base-Backbone interact. energy: -0.905 local terms energy: -355.292000 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -74.663 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -110.683 Dist. restrs. and SS energy: 6.845 (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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1299.385311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.385311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.254672 (E_RNA) where: Base-Base interactions energy: -928.666 where: short stacking energy: -362.314 Base-Backbone interact. energy: 0.025 local terms energy: -372.613339 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -73.120 flat angles C4'-P-C4' energy: -84.343 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -108.357 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1175.811583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.811583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.707150 (E_RNA) where: Base-Base interactions energy: -864.900 where: short stacking energy: -337.941 Base-Backbone interact. energy: -0.170 local terms energy: -319.637909 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -90.119 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1225.150535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.150535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.856576 (E_RNA) where: Base-Base interactions energy: -888.650 where: short stacking energy: -361.459 Base-Backbone interact. energy: -1.182 local terms energy: -339.024408 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -98.953 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1595.366027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.366027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.007565 (E_RNA) where: Base-Base interactions energy: -1146.718 where: short stacking energy: -461.691 Base-Backbone interact. energy: 0.833 local terms energy: -450.122067 where: bonds (distance) C4'-P energy: -72.187 bonds (distance) P-C4' energy: -81.477 flat angles C4'-P-C4' energy: -101.723 flat angles P-C4'-P energy: -69.575 tors. eta vs tors. theta energy: -125.160 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1549.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.121252 (E_RNA) where: Base-Base interactions energy: -1109.661 where: short stacking energy: -447.017 Base-Backbone interact. energy: -2.102 local terms energy: -441.358221 where: bonds (distance) C4'-P energy: -80.803 bonds (distance) P-C4' energy: -72.361 flat angles C4'-P-C4' energy: -91.895 flat angles P-C4'-P energy: -71.045 tors. eta vs tors. theta energy: -125.254 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1553.319436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.319436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.646656 (E_RNA) where: Base-Base interactions energy: -1111.106 where: short stacking energy: -438.313 Base-Backbone interact. energy: -0.059 local terms energy: -442.481327 where: bonds (distance) C4'-P energy: -72.105 bonds (distance) P-C4' energy: -83.965 flat angles C4'-P-C4' energy: -98.038 flat angles P-C4'-P energy: -63.211 tors. eta vs tors. theta energy: -125.162 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1471.116921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.116921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.789111 (E_RNA) where: Base-Base interactions energy: -1053.728 where: short stacking energy: -422.680 Base-Backbone interact. energy: -1.540 local terms energy: -418.521065 where: bonds (distance) C4'-P energy: -72.272 bonds (distance) P-C4' energy: -70.289 flat angles C4'-P-C4' energy: -91.207 flat angles P-C4'-P energy: -63.724 tors. eta vs tors. theta energy: -121.029 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1389.682129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.682129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.448777 (E_RNA) where: Base-Base interactions energy: -988.431 where: short stacking energy: -393.433 Base-Backbone interact. energy: 0.352 local terms energy: -405.369172 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -80.139 flat angles C4'-P-C4' energy: -87.179 flat angles P-C4'-P energy: -55.722 tors. eta vs tors. theta energy: -108.291 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1366.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.173539 (E_RNA) where: Base-Base interactions energy: -983.560 where: short stacking energy: -391.666 Base-Backbone interact. energy: -2.075 local terms energy: -381.538878 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -74.416 flat angles C4'-P-C4' energy: -87.765 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -108.690 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1329.947455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.947455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.689962 (E_RNA) where: Base-Base interactions energy: -961.012 where: short stacking energy: -374.642 Base-Backbone interact. energy: 0.139 local terms energy: -369.816970 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -73.088 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -106.964 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1288.697881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.697881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.229342 (E_RNA) where: Base-Base interactions energy: -925.693 where: short stacking energy: -374.740 Base-Backbone interact. energy: -0.708 local terms energy: -363.827779 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -68.220 flat angles C4'-P-C4' energy: -83.441 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -96.997 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1255.407915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.407915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.199566 (E_RNA) where: Base-Base interactions energy: -896.004 where: short stacking energy: -367.264 Base-Backbone interact. energy: -1.460 local terms energy: -362.735094 where: bonds (distance) C4'-P energy: -69.709 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -96.522 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1174.693763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.693763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.111557 (E_RNA) where: Base-Base interactions energy: -853.475 where: short stacking energy: -328.359 Base-Backbone interact. energy: 3.794 local terms energy: -334.430402 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -51.963 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: 9.418 (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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1569.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.859067 (E_RNA) where: Base-Base interactions energy: -1126.528 where: short stacking energy: -441.200 Base-Backbone interact. energy: -0.093 local terms energy: -443.237346 where: bonds (distance) C4'-P energy: -80.129 bonds (distance) P-C4' energy: -89.926 flat angles C4'-P-C4' energy: -89.679 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -122.824 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1555.864909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.864909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.687860 (E_RNA) where: Base-Base interactions energy: -1116.431 where: short stacking energy: -435.140 Base-Backbone interact. energy: -0.426 local terms energy: -440.830380 where: bonds (distance) C4'-P energy: -86.646 bonds (distance) P-C4' energy: -81.371 flat angles C4'-P-C4' energy: -94.016 flat angles P-C4'-P energy: -54.230 tors. eta vs tors. theta energy: -124.569 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1547.312758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.312758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.152876 (E_RNA) where: Base-Base interactions energy: -1128.155 where: short stacking energy: -433.172 Base-Backbone interact. energy: -1.724 local terms energy: -418.273818 where: bonds (distance) C4'-P energy: -73.473 bonds (distance) P-C4' energy: -72.428 flat angles C4'-P-C4' energy: -82.450 flat angles P-C4'-P energy: -64.861 tors. eta vs tors. theta energy: -125.062 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1461.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.022951 (E_RNA) where: Base-Base interactions energy: -1042.924 where: short stacking energy: -410.725 Base-Backbone interact. energy: 4.854 local terms energy: -424.952069 where: bonds (distance) C4'-P energy: -78.288 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -99.584 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -118.066 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1393.057987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.057987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.852411 (E_RNA) where: Base-Base interactions energy: -980.188 where: short stacking energy: -384.985 Base-Backbone interact. energy: -0.781 local terms energy: -412.883021 where: bonds (distance) C4'-P energy: -79.106 bonds (distance) P-C4' energy: -85.297 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -107.178 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: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1363.501759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.501759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.130956 (E_RNA) where: Base-Base interactions energy: -974.859 where: short stacking energy: -381.275 Base-Backbone interact. energy: -1.995 local terms energy: -389.276540 where: bonds (distance) C4'-P energy: -76.643 bonds (distance) P-C4' energy: -73.705 flat angles C4'-P-C4' energy: -75.553 flat angles P-C4'-P energy: -58.708 tors. eta vs tors. theta energy: -104.667 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1327.112700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.112700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.015788 (E_RNA) where: Base-Base interactions energy: -952.071 where: short stacking energy: -376.306 Base-Backbone interact. energy: 0.860 local terms energy: -377.804369 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -82.054 flat angles C4'-P-C4' energy: -90.925 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -109.461 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1299.631176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.631176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.987184 (E_RNA) where: Base-Base interactions energy: -952.036 where: short stacking energy: -381.276 Base-Backbone interact. energy: 1.569 local terms energy: -352.520670 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -89.866 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -104.995 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1291.628886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.628886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.555118 (E_RNA) where: Base-Base interactions energy: -946.346 where: short stacking energy: -374.439 Base-Backbone interact. energy: 1.659 local terms energy: -349.867781 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -83.515 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -100.993 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1142.606255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.606255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.714923 (E_RNA) where: Base-Base interactions energy: -828.779 where: short stacking energy: -317.334 Base-Backbone interact. energy: -2.496 local terms energy: -321.439854 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -72.561 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -83.905 Dist. restrs. and SS energy: 10.109 (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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1581.511593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.511593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.312325 (E_RNA) where: Base-Base interactions energy: -1149.434 where: short stacking energy: -452.464 Base-Backbone interact. energy: -0.610 local terms energy: -432.267814 where: bonds (distance) C4'-P energy: -83.106 bonds (distance) P-C4' energy: -85.075 flat angles C4'-P-C4' energy: -88.159 flat angles P-C4'-P energy: -57.812 tors. eta vs tors. theta energy: -118.115 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1535.048434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.048434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.822912 (E_RNA) where: Base-Base interactions energy: -1101.017 where: short stacking energy: -452.226 Base-Backbone interact. energy: -0.863 local terms energy: -435.942649 where: bonds (distance) C4'-P energy: -85.336 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -94.181 flat angles P-C4'-P energy: -58.728 tors. eta vs tors. theta energy: -120.264 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1538.982632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.982632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.742355 (E_RNA) where: Base-Base interactions energy: -1105.765 where: short stacking energy: -435.050 Base-Backbone interact. energy: -0.681 local terms energy: -433.296301 where: bonds (distance) C4'-P energy: -73.314 bonds (distance) P-C4' energy: -77.197 flat angles C4'-P-C4' energy: -86.028 flat angles P-C4'-P energy: -69.737 tors. eta vs tors. theta energy: -127.021 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1470.714366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.714366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.519553 (E_RNA) where: Base-Base interactions energy: -1061.412 where: short stacking energy: -423.729 Base-Backbone interact. energy: -0.269 local terms energy: -409.838058 where: bonds (distance) C4'-P energy: -67.513 bonds (distance) P-C4' energy: -75.235 flat angles C4'-P-C4' energy: -87.730 flat angles P-C4'-P energy: -60.192 tors. eta vs tors. theta energy: -119.168 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1385.495561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.495561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.443063 (E_RNA) where: Base-Base interactions energy: -982.865 where: short stacking energy: -389.074 Base-Backbone interact. energy: -0.297 local terms energy: -403.281694 where: bonds (distance) C4'-P energy: -65.641 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -92.643 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -113.067 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1326.176066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.176066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.264710 (E_RNA) where: Base-Base interactions energy: -948.805 where: short stacking energy: -378.989 Base-Backbone interact. energy: -1.431 local terms energy: -379.028786 where: bonds (distance) C4'-P energy: -72.303 bonds (distance) P-C4' energy: -70.838 flat angles C4'-P-C4' energy: -82.388 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -107.783 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1315.252255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.252255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.213060 (E_RNA) where: Base-Base interactions energy: -957.777 where: short stacking energy: -376.283 Base-Backbone interact. energy: 1.909 local terms energy: -361.344692 where: bonds (distance) C4'-P energy: -71.137 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -102.249 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1292.366561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.366561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.158362 (E_RNA) where: Base-Base interactions energy: -957.460 where: short stacking energy: -382.765 Base-Backbone interact. energy: 2.053 local terms energy: -341.751622 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -97.140 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1260.621008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.621008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.160847 (E_RNA) where: Base-Base interactions energy: -927.442 where: short stacking energy: -364.326 Base-Backbone interact. energy: -0.239 local terms energy: -341.665244 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -85.215 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -93.355 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1155.731736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.731736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.570758 (E_RNA) where: Base-Base interactions energy: -856.163 where: short stacking energy: -336.579 Base-Backbone interact. energy: 1.425 local terms energy: -312.832315 where: bonds (distance) C4'-P energy: -63.042 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1585.089979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.089979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.712272 (E_RNA) where: Base-Base interactions energy: -1130.801 where: short stacking energy: -424.036 Base-Backbone interact. energy: -0.683 local terms energy: -454.227501 where: bonds (distance) C4'-P energy: -85.593 bonds (distance) P-C4' energy: -84.751 flat angles C4'-P-C4' energy: -94.253 flat angles P-C4'-P energy: -64.719 tors. eta vs tors. theta energy: -124.911 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1567.193631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.193631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.308059 (E_RNA) where: Base-Base interactions energy: -1132.966 where: short stacking energy: -452.690 Base-Backbone interact. energy: 0.397 local terms energy: -435.738304 where: bonds (distance) C4'-P energy: -72.956 bonds (distance) P-C4' energy: -78.793 flat angles C4'-P-C4' energy: -90.076 flat angles P-C4'-P energy: -65.856 tors. eta vs tors. theta energy: -128.058 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1520.597838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.597838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.677746 (E_RNA) where: Base-Base interactions energy: -1105.075 where: short stacking energy: -427.621 Base-Backbone interact. energy: -1.225 local terms energy: -421.377887 where: bonds (distance) C4'-P energy: -73.338 bonds (distance) P-C4' energy: -81.648 flat angles C4'-P-C4' energy: -88.590 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -120.755 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1434.029182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.029182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.054672 (E_RNA) where: Base-Base interactions energy: -1027.230 where: short stacking energy: -414.752 Base-Backbone interact. energy: -1.190 local terms energy: -412.634728 where: bonds (distance) C4'-P energy: -73.610 bonds (distance) P-C4' energy: -79.007 flat angles C4'-P-C4' energy: -94.145 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -109.912 Dist. restrs. and SS energy: 7.025 (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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1377.808515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.808515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.617363 (E_RNA) where: Base-Base interactions energy: -978.408 where: short stacking energy: -393.403 Base-Backbone interact. energy: -0.569 local terms energy: -399.640299 where: bonds (distance) C4'-P energy: -71.042 bonds (distance) P-C4' energy: -72.754 flat angles C4'-P-C4' energy: -90.250 flat angles P-C4'-P energy: -52.036 tors. eta vs tors. theta energy: -113.558 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1356.817298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.817298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.487777 (E_RNA) where: Base-Base interactions energy: -963.745 where: short stacking energy: -375.597 Base-Backbone interact. energy: -2.095 local terms energy: -391.647350 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -90.721 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -101.645 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1306.179561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.179561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.071635 (E_RNA) where: Base-Base interactions energy: -959.522 where: short stacking energy: -381.790 Base-Backbone interact. energy: -0.949 local terms energy: -346.600210 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -57.920 tors. eta vs tors. theta energy: -101.751 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1327.851956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.851956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.712234 (E_RNA) where: Base-Base interactions energy: -956.540 where: short stacking energy: -389.093 Base-Backbone interact. energy: 0.453 local terms energy: -375.624962 where: bonds (distance) C4'-P energy: -64.630 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -85.754 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -104.356 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1242.964653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.461777 (E_RNA) where: Base-Base interactions energy: -881.798 where: short stacking energy: -358.244 Base-Backbone interact. energy: -1.614 local terms energy: -362.050029 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -79.080 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -99.381 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1137.989253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.989253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.914965 (E_RNA) where: Base-Base interactions energy: -803.641 where: short stacking energy: -328.849 Base-Backbone interact. energy: 1.305 local terms energy: -349.579377 where: bonds (distance) C4'-P energy: -66.384 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -51.864 tors. eta vs tors. theta energy: -95.516 Dist. restrs. and SS energy: 13.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1592.950994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.950994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.645913 (E_RNA) where: Base-Base interactions energy: -1136.303 where: short stacking energy: -445.911 Base-Backbone interact. energy: 0.161 local terms energy: -457.504241 where: bonds (distance) C4'-P energy: -76.985 bonds (distance) P-C4' energy: -90.767 flat angles C4'-P-C4' energy: -100.414 flat angles P-C4'-P energy: -66.548 tors. eta vs tors. theta energy: -122.791 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1575.916740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.916740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.575220 (E_RNA) where: Base-Base interactions energy: -1134.533 where: short stacking energy: -444.159 Base-Backbone interact. energy: -1.345 local terms energy: -440.696954 where: bonds (distance) C4'-P energy: -73.785 bonds (distance) P-C4' energy: -78.376 flat angles C4'-P-C4' energy: -96.398 flat angles P-C4'-P energy: -66.060 tors. eta vs tors. theta energy: -126.078 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1513.104874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.104874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.729967 (E_RNA) where: Base-Base interactions energy: -1083.689 where: short stacking energy: -428.840 Base-Backbone interact. energy: -0.964 local terms energy: -433.077158 where: bonds (distance) C4'-P energy: -71.527 bonds (distance) P-C4' energy: -88.358 flat angles C4'-P-C4' energy: -93.462 flat angles P-C4'-P energy: -61.294 tors. eta vs tors. theta energy: -118.436 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1445.108885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.108885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.529350 (E_RNA) where: Base-Base interactions energy: -1037.045 where: short stacking energy: -411.615 Base-Backbone interact. energy: -1.028 local terms energy: -408.456805 where: bonds (distance) C4'-P energy: -80.236 bonds (distance) P-C4' energy: -82.592 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -109.767 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1418.601848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.601848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.011244 (E_RNA) where: Base-Base interactions energy: -1014.493 where: short stacking energy: -398.805 Base-Backbone interact. energy: 0.078 local terms energy: -405.596274 where: bonds (distance) C4'-P energy: -81.815 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -89.412 flat angles P-C4'-P energy: -64.586 tors. eta vs tors. theta energy: -113.072 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1349.989014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.989014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.741648 (E_RNA) where: Base-Base interactions energy: -950.456 where: short stacking energy: -384.602 Base-Backbone interact. energy: 1.074 local terms energy: -401.359552 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -81.499 flat angles C4'-P-C4' energy: -79.549 flat angles P-C4'-P energy: -65.522 tors. eta vs tors. theta energy: -116.393 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1327.003659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.003659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.447378 (E_RNA) where: Base-Base interactions energy: -932.561 where: short stacking energy: -378.496 Base-Backbone interact. energy: -2.265 local terms energy: -394.621581 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -85.253 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -116.446 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1266.985337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.985337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.435216 (E_RNA) where: Base-Base interactions energy: -906.400 where: short stacking energy: -348.809 Base-Backbone interact. energy: -0.958 local terms energy: -361.077729 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -70.489 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -95.718 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1282.942264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.942264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.575310 (E_RNA) where: Base-Base interactions energy: -908.815 where: short stacking energy: -381.807 Base-Backbone interact. energy: -1.081 local terms energy: -375.944991 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -83.137 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -109.299 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1134.798178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.798178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.386956 (E_RNA) where: Base-Base interactions energy: -823.502 where: short stacking energy: -342.253 Base-Backbone interact. energy: -1.775 local terms energy: -323.109607 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -75.831 flat angles P-C4'-P energy: -43.059 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: 13.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1582.316275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.316275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.075961 (E_RNA) where: Base-Base interactions energy: -1129.549 where: short stacking energy: -432.294 Base-Backbone interact. energy: -1.576 local terms energy: -451.951060 where: bonds (distance) C4'-P energy: -86.874 bonds (distance) P-C4' energy: -86.246 flat angles C4'-P-C4' energy: -83.982 flat angles P-C4'-P energy: -72.470 tors. eta vs tors. theta energy: -122.380 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: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1569.685461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.685461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.098780 (E_RNA) where: Base-Base interactions energy: -1123.141 where: short stacking energy: -452.555 Base-Backbone interact. energy: -2.165 local terms energy: -444.792661 where: bonds (distance) C4'-P energy: -77.054 bonds (distance) P-C4' energy: -83.462 flat angles C4'-P-C4' energy: -86.258 flat angles P-C4'-P energy: -67.297 tors. eta vs tors. theta energy: -130.722 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1518.770487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.770487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.208017 (E_RNA) where: Base-Base interactions energy: -1111.596 where: short stacking energy: -447.210 Base-Backbone interact. energy: 0.672 local terms energy: -413.284575 where: bonds (distance) C4'-P energy: -77.163 bonds (distance) P-C4' energy: -72.604 flat angles C4'-P-C4' energy: -88.400 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -123.442 Dist. restrs. and SS energy: 5.438 (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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1465.862103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.862103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.251503 (E_RNA) where: Base-Base interactions energy: -1049.227 where: short stacking energy: -410.165 Base-Backbone interact. energy: -1.863 local terms energy: -416.160750 where: bonds (distance) C4'-P energy: -85.153 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -88.680 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -112.525 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1406.835184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.835184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.105495 (E_RNA) where: Base-Base interactions energy: -1002.174 where: short stacking energy: -407.236 Base-Backbone interact. energy: -1.068 local terms energy: -404.863313 where: bonds (distance) C4'-P energy: -66.913 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -119.064 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1382.777720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.777720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.857434 (E_RNA) where: Base-Base interactions energy: -980.811 where: short stacking energy: -411.017 Base-Backbone interact. energy: -1.298 local terms energy: -402.747794 where: bonds (distance) C4'-P energy: -75.714 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -86.673 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -123.996 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1331.040859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.040859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.700827 (E_RNA) where: Base-Base interactions energy: -950.505 where: short stacking energy: -386.284 Base-Backbone interact. energy: -0.794 local terms energy: -382.401403 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -81.504 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -56.898 tors. eta vs tors. theta energy: -108.114 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1296.277332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.277332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.629246 (E_RNA) where: Base-Base interactions energy: -928.115 where: short stacking energy: -369.875 Base-Backbone interact. energy: 0.235 local terms energy: -371.148438 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -85.032 flat angles P-C4'-P energy: -60.459 tors. eta vs tors. theta energy: -99.284 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1243.719858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.719858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.688946 (E_RNA) where: Base-Base interactions energy: -893.329 where: short stacking energy: -354.575 Base-Backbone interact. energy: 3.796 local terms energy: -357.156117 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -79.730 flat angles P-C4'-P energy: -54.715 tors. eta vs tors. theta energy: -94.553 Dist. restrs. and SS energy: 2.969 (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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1118.388494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.529489 (E_RNA) where: Base-Base interactions energy: -812.849 where: short stacking energy: -318.860 Base-Backbone interact. energy: 1.024 local terms energy: -316.704754 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -75.089 Dist. restrs. and SS energy: 10.141 (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: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1598.213246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.213246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.705617 (E_RNA) where: Base-Base interactions energy: -1151.697 where: short stacking energy: -462.061 Base-Backbone interact. energy: -0.643 local terms energy: -446.366092 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -82.363 flat angles C4'-P-C4' energy: -90.741 flat angles P-C4'-P energy: -68.084 tors. eta vs tors. theta energy: -130.856 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1552.754863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.754863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.240533 (E_RNA) where: Base-Base interactions energy: -1121.522 where: short stacking energy: -448.284 Base-Backbone interact. energy: -1.663 local terms energy: -430.055830 where: bonds (distance) C4'-P energy: -78.462 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -94.043 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -116.976 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1542.527682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.527682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.568032 (E_RNA) where: Base-Base interactions energy: -1111.864 where: short stacking energy: -441.385 Base-Backbone interact. energy: 0.039 local terms energy: -433.743045 where: bonds (distance) C4'-P energy: -80.205 bonds (distance) P-C4' energy: -85.118 flat angles C4'-P-C4' energy: -91.610 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -121.630 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1449.145084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.145084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.449120 (E_RNA) where: Base-Base interactions energy: -1036.903 where: short stacking energy: -414.462 Base-Backbone interact. energy: -0.458 local terms energy: -414.088900 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -66.391 flat angles C4'-P-C4' energy: -93.298 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -119.479 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1410.654600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.654600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.709782 (E_RNA) where: Base-Base interactions energy: -1017.489 where: short stacking energy: -414.483 Base-Backbone interact. energy: -0.903 local terms energy: -393.317891 where: bonds (distance) C4'-P energy: -85.125 bonds (distance) P-C4' energy: -67.524 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -116.106 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1370.381026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.381026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.297930 (E_RNA) where: Base-Base interactions energy: -977.193 where: short stacking energy: -390.686 Base-Backbone interact. energy: -1.851 local terms energy: -392.253592 where: bonds (distance) C4'-P energy: -76.199 bonds (distance) P-C4' energy: -69.072 flat angles C4'-P-C4' energy: -87.414 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -104.571 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1321.882988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.882988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.183648 (E_RNA) where: Base-Base interactions energy: -929.339 where: short stacking energy: -368.266 Base-Backbone interact. energy: -1.085 local terms energy: -394.759312 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -86.972 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -109.039 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1275.336013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.336013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.838736 (E_RNA) where: Base-Base interactions energy: -938.449 where: short stacking energy: -376.098 Base-Backbone interact. energy: -0.463 local terms energy: -337.926851 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -72.930 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -103.251 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1250.976266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.976266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.555484 (E_RNA) where: Base-Base interactions energy: -915.165 where: short stacking energy: -361.095 Base-Backbone interact. energy: -0.024 local terms energy: -339.366443 where: bonds (distance) C4'-P energy: -65.078 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -55.508 tors. eta vs tors. theta energy: -95.004 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: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1180.558899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.558899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.390167 (E_RNA) where: Base-Base interactions energy: -860.333 where: short stacking energy: -323.873 Base-Backbone interact. energy: 1.644 local terms energy: -324.701791 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -75.596 flat angles C4'-P-C4' energy: -68.272 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1602.255496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.255496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.857995 (E_RNA) where: Base-Base interactions energy: -1151.302 where: short stacking energy: -445.330 Base-Backbone interact. energy: -0.424 local terms energy: -451.132473 where: bonds (distance) C4'-P energy: -79.232 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -96.278 flat angles P-C4'-P energy: -63.467 tors. eta vs tors. theta energy: -129.122 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1571.386669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.386669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.188718 (E_RNA) where: Base-Base interactions energy: -1130.061 where: short stacking energy: -443.204 Base-Backbone interact. energy: -1.406 local terms energy: -440.721844 where: bonds (distance) C4'-P energy: -86.666 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -96.379 flat angles P-C4'-P energy: -64.731 tors. eta vs tors. theta energy: -116.975 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1503.844746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.844746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.265813 (E_RNA) where: Base-Base interactions energy: -1104.657 where: short stacking energy: -456.677 Base-Backbone interact. energy: 0.789 local terms energy: -406.406629 where: bonds (distance) C4'-P energy: -70.506 bonds (distance) P-C4' energy: -64.518 flat angles C4'-P-C4' energy: -83.324 flat angles P-C4'-P energy: -64.328 tors. eta vs tors. theta energy: -123.730 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1476.738963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.738963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.027215 (E_RNA) where: Base-Base interactions energy: -1061.088 where: short stacking energy: -415.286 Base-Backbone interact. energy: -0.826 local terms energy: -416.113195 where: bonds (distance) C4'-P energy: -72.495 bonds (distance) P-C4' energy: -80.401 flat angles C4'-P-C4' energy: -88.702 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -119.421 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1404.634190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.634190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.567640 (E_RNA) where: Base-Base interactions energy: -1008.584 where: short stacking energy: -419.614 Base-Backbone interact. energy: -1.496 local terms energy: -395.487287 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -89.727 flat angles P-C4'-P energy: -59.548 tors. eta vs tors. theta energy: -119.904 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1344.928597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.928597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.821667 (E_RNA) where: Base-Base interactions energy: -965.282 where: short stacking energy: -372.866 Base-Backbone interact. energy: -1.140 local terms energy: -379.399543 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -75.002 flat angles C4'-P-C4' energy: -88.503 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -106.398 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1362.808520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.808520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.134340 (E_RNA) where: Base-Base interactions energy: -964.413 where: short stacking energy: -374.739 Base-Backbone interact. energy: -0.173 local terms energy: -403.548143 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -83.298 flat angles P-C4'-P energy: -63.632 tors. eta vs tors. theta energy: -112.506 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1258.145497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.145497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.125571 (E_RNA) where: Base-Base interactions energy: -917.339 where: short stacking energy: -362.764 Base-Backbone interact. energy: 0.313 local terms energy: -346.463619 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -50.885 tors. eta vs tors. theta energy: -102.831 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1272.570309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.570309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.674840 (E_RNA) where: Base-Base interactions energy: -910.787 where: short stacking energy: -351.883 Base-Backbone interact. energy: -1.173 local terms energy: -367.714071 where: bonds (distance) C4'-P energy: -68.921 bonds (distance) P-C4' energy: -75.412 flat angles C4'-P-C4' energy: -82.342 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -97.555 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1162.814228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.814228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.079230 (E_RNA) where: Base-Base interactions energy: -847.824 where: short stacking energy: -320.938 Base-Backbone interact. energy: -1.336 local terms energy: -320.919288 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -85.918 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1593.479814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.479814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.157025 (E_RNA) where: Base-Base interactions energy: -1145.655 where: short stacking energy: -464.838 Base-Backbone interact. energy: 1.085 local terms energy: -449.587064 where: bonds (distance) C4'-P energy: -82.250 bonds (distance) P-C4' energy: -79.298 flat angles C4'-P-C4' energy: -94.594 flat angles P-C4'-P energy: -68.376 tors. eta vs tors. theta energy: -125.068 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1549.210090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.210090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.695690 (E_RNA) where: Base-Base interactions energy: -1107.188 where: short stacking energy: -430.341 Base-Backbone interact. energy: 0.457 local terms energy: -442.964118 where: bonds (distance) C4'-P energy: -76.321 bonds (distance) P-C4' energy: -81.466 flat angles C4'-P-C4' energy: -95.479 flat angles P-C4'-P energy: -65.256 tors. eta vs tors. theta energy: -124.442 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1521.760311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.760311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.159836 (E_RNA) where: Base-Base interactions energy: -1086.016 where: short stacking energy: -429.668 Base-Backbone interact. energy: -2.056 local terms energy: -437.088606 where: bonds (distance) C4'-P energy: -77.353 bonds (distance) P-C4' energy: -79.349 flat angles C4'-P-C4' energy: -93.989 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -125.672 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1476.400203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.400203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.115321 (E_RNA) where: Base-Base interactions energy: -1048.971 where: short stacking energy: -388.851 Base-Backbone interact. energy: 0.215 local terms energy: -430.359740 where: bonds (distance) C4'-P energy: -84.052 bonds (distance) P-C4' energy: -86.590 flat angles C4'-P-C4' energy: -91.306 flat angles P-C4'-P energy: -67.629 tors. eta vs tors. theta energy: -100.784 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1392.741808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.741808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.822865 (E_RNA) where: Base-Base interactions energy: -990.788 where: short stacking energy: -399.049 Base-Backbone interact. energy: -1.110 local terms energy: -401.924836 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -84.366 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -121.408 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: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1356.004978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.004978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.751338 (E_RNA) where: Base-Base interactions energy: -966.267 where: short stacking energy: -388.952 Base-Backbone interact. energy: 0.892 local terms energy: -391.377193 where: bonds (distance) C4'-P energy: -79.546 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -113.902 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1343.132404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.132404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.973604 (E_RNA) where: Base-Base interactions energy: -978.456 where: short stacking energy: -397.973 Base-Backbone interact. energy: 5.310 local terms energy: -377.827036 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -81.753 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -106.807 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1266.893511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.893511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.559182 (E_RNA) where: Base-Base interactions energy: -917.189 where: short stacking energy: -361.690 Base-Backbone interact. energy: 0.360 local terms energy: -355.729811 where: bonds (distance) C4'-P energy: -71.314 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -46.684 tors. eta vs tors. theta energy: -93.505 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1251.950056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.950056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.786080 (E_RNA) where: Base-Base interactions energy: -917.692 where: short stacking energy: -355.879 Base-Backbone interact. energy: -0.862 local terms energy: -335.232174 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -79.316 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -103.194 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1162.638030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.638030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.993599 (E_RNA) where: Base-Base interactions energy: -819.422 where: short stacking energy: -332.188 Base-Backbone interact. energy: -0.528 local terms energy: -354.043543 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -81.351 flat angles P-C4'-P energy: -52.430 tors. eta vs tors. theta energy: -94.521 Dist. restrs. and SS energy: 11.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1612.376816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.376816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.003919 (E_RNA) where: Base-Base interactions energy: -1158.657 where: short stacking energy: -464.881 Base-Backbone interact. energy: -0.406 local terms energy: -453.941433 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -84.338 flat angles C4'-P-C4' energy: -95.986 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -133.070 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: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1547.276629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.276629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.407993 (E_RNA) where: Base-Base interactions energy: -1118.022 where: short stacking energy: -447.856 Base-Backbone interact. energy: -2.089 local terms energy: -429.296482 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -85.274 flat angles C4'-P-C4' energy: -91.207 flat angles P-C4'-P energy: -60.046 tors. eta vs tors. theta energy: -122.216 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1523.035671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.035671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.744668 (E_RNA) where: Base-Base interactions energy: -1078.634 where: short stacking energy: -429.189 Base-Backbone interact. energy: -0.783 local terms energy: -444.327593 where: bonds (distance) C4'-P energy: -78.514 bonds (distance) P-C4' energy: -84.008 flat angles C4'-P-C4' energy: -94.267 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -126.108 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1481.519790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.519790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.169453 (E_RNA) where: Base-Base interactions energy: -1082.651 where: short stacking energy: -425.183 Base-Backbone interact. energy: -2.389 local terms energy: -400.128813 where: bonds (distance) C4'-P energy: -78.248 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -115.656 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1392.934404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.934404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.180075 (E_RNA) where: Base-Base interactions energy: -981.880 where: short stacking energy: -395.068 Base-Backbone interact. energy: -0.975 local terms energy: -411.325929 where: bonds (distance) C4'-P energy: -80.130 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -91.089 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -107.947 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1339.628394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.628394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.169113 (E_RNA) where: Base-Base interactions energy: -989.097 where: short stacking energy: -414.114 Base-Backbone interact. energy: -0.011 local terms energy: -352.061071 where: bonds (distance) C4'-P energy: -56.894 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -83.112 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -110.256 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1295.029884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.029884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.932837 (E_RNA) where: Base-Base interactions energy: -916.710 where: short stacking energy: -356.641 Base-Backbone interact. energy: -1.851 local terms energy: -380.372191 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -55.318 tors. eta vs tors. theta energy: -99.635 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1306.339154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.339154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.873673 (E_RNA) where: Base-Base interactions energy: -945.874 where: short stacking energy: -389.526 Base-Backbone interact. energy: -1.242 local terms energy: -363.757240 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -78.415 flat angles C4'-P-C4' energy: -83.797 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -104.720 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1250.465274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.465274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.136639 (E_RNA) where: Base-Base interactions energy: -901.133 where: short stacking energy: -362.103 Base-Backbone interact. energy: 8.083 local terms energy: -361.086059 where: bonds (distance) C4'-P energy: -65.737 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -87.221 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -100.879 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1154.761791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.761791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.675928 (E_RNA) where: Base-Base interactions energy: -849.406 where: short stacking energy: -337.414 Base-Backbone interact. energy: 4.965 local terms energy: -319.234750 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -64.040 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -49.678 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: 8.914 (S_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: 116 Temperature: 0.900000 Total energy: -1594.247189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.247189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.261303 (E_RNA) where: Base-Base interactions energy: -1149.104 where: short stacking energy: -455.329 Base-Backbone interact. energy: -0.688 local terms energy: -445.469533 where: bonds (distance) C4'-P energy: -75.842 bonds (distance) P-C4' energy: -86.229 flat angles C4'-P-C4' energy: -89.984 flat angles P-C4'-P energy: -65.766 tors. eta vs tors. theta energy: -127.648 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1543.614140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.614140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.380135 (E_RNA) where: Base-Base interactions energy: -1108.867 where: short stacking energy: -433.713 Base-Backbone interact. energy: -0.660 local terms energy: -436.853110 where: bonds (distance) C4'-P energy: -83.269 bonds (distance) P-C4' energy: -82.947 flat angles C4'-P-C4' energy: -96.074 flat angles P-C4'-P energy: -58.343 tors. eta vs tors. theta energy: -116.220 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1530.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.593068 (E_RNA) where: Base-Base interactions energy: -1114.803 where: short stacking energy: -427.552 Base-Backbone interact. energy: -0.747 local terms energy: -415.042652 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -90.971 flat angles P-C4'-P energy: -60.169 tors. eta vs tors. theta energy: -120.172 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1512.224927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.224927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.570658 (E_RNA) where: Base-Base interactions energy: -1092.208 where: short stacking energy: -444.348 Base-Backbone interact. energy: -0.930 local terms energy: -423.432112 where: bonds (distance) C4'-P energy: -75.275 bonds (distance) P-C4' energy: -72.710 flat angles C4'-P-C4' energy: -88.282 flat angles P-C4'-P energy: -67.386 tors. eta vs tors. theta energy: -119.778 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1378.678177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.678177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.731464 (E_RNA) where: Base-Base interactions energy: -960.224 where: short stacking energy: -380.953 Base-Backbone interact. energy: -1.675 local terms energy: -417.832598 where: bonds (distance) C4'-P energy: -69.783 bonds (distance) P-C4' energy: -76.702 flat angles C4'-P-C4' energy: -87.846 flat angles P-C4'-P energy: -70.529 tors. eta vs tors. theta energy: -112.974 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1337.538143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.538143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.558536 (E_RNA) where: Base-Base interactions energy: -964.678 where: short stacking energy: -394.053 Base-Backbone interact. energy: -0.748 local terms energy: -377.132062 where: bonds (distance) C4'-P energy: -65.265 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -87.774 flat angles P-C4'-P energy: -55.536 tors. eta vs tors. theta energy: -107.963 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1317.436675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.436675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.296881 (E_RNA) where: Base-Base interactions energy: -958.988 where: short stacking energy: -374.817 Base-Backbone interact. energy: -1.329 local terms energy: -358.979667 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -80.692 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -98.021 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1301.245365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.245365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.471264 (E_RNA) where: Base-Base interactions energy: -966.383 where: short stacking energy: -383.105 Base-Backbone interact. energy: -0.503 local terms energy: -336.585783 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -84.590 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -108.322 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1189.213111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.213111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.136283 (E_RNA) where: Base-Base interactions energy: -859.445 where: short stacking energy: -325.748 Base-Backbone interact. energy: -1.151 local terms energy: -334.539558 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -61.597 flat angles C4'-P-C4' energy: -82.101 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -83.525 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1231.437382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.437382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.993444 (E_RNA) where: Base-Base interactions energy: -898.096 where: short stacking energy: -345.498 Base-Backbone interact. energy: -0.326 local terms energy: -338.572079 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -79.864 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -91.193 Dist. restrs. and SS energy: 5.556 (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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1603.418836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.418836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.556481 (E_RNA) where: Base-Base interactions energy: -1160.778 where: short stacking energy: -448.799 Base-Backbone interact. energy: -0.214 local terms energy: -443.564441 where: bonds (distance) C4'-P energy: -76.104 bonds (distance) P-C4' energy: -83.051 flat angles C4'-P-C4' energy: -99.335 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -125.879 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1561.457603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.457603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.835623 (E_RNA) where: Base-Base interactions energy: -1136.684 where: short stacking energy: -436.504 Base-Backbone interact. energy: -1.638 local terms energy: -423.513302 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -81.460 flat angles C4'-P-C4' energy: -83.760 flat angles P-C4'-P energy: -62.938 tors. eta vs tors. theta energy: -122.369 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1522.783654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.783654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.081910 (E_RNA) where: Base-Base interactions energy: -1094.791 where: short stacking energy: -439.101 Base-Backbone interact. energy: -1.388 local terms energy: -429.902528 where: bonds (distance) C4'-P energy: -76.813 bonds (distance) P-C4' energy: -85.938 flat angles C4'-P-C4' energy: -84.138 flat angles P-C4'-P energy: -64.160 tors. eta vs tors. theta energy: -118.854 Dist. restrs. and SS energy: 3.298 (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: 117 Temperature: 1.050000 Total energy: -1510.598034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.598034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.106714 (E_RNA) where: Base-Base interactions energy: -1107.724 where: short stacking energy: -434.428 Base-Backbone interact. energy: 1.503 local terms energy: -410.886071 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -73.595 flat angles C4'-P-C4' energy: -89.049 flat angles P-C4'-P energy: -67.549 tors. eta vs tors. theta energy: -116.977 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1361.169018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.169018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.455656 (E_RNA) where: Base-Base interactions energy: -978.595 where: short stacking energy: -397.127 Base-Backbone interact. energy: -0.030 local terms energy: -383.830491 where: bonds (distance) C4'-P energy: -64.045 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -84.558 flat angles P-C4'-P energy: -53.935 tors. eta vs tors. theta energy: -111.119 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1345.799848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.799848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.356118 (E_RNA) where: Base-Base interactions energy: -983.741 where: short stacking energy: -390.730 Base-Backbone interact. energy: -1.130 local terms energy: -362.485133 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -80.046 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -101.000 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: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1320.037978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.037978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.867192 (E_RNA) where: Base-Base interactions energy: -930.372 where: short stacking energy: -374.168 Base-Backbone interact. energy: -0.647 local terms energy: -393.848077 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -69.586 flat angles C4'-P-C4' energy: -86.341 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -115.566 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1323.535378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.535378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.085061 (E_RNA) where: Base-Base interactions energy: -954.696 where: short stacking energy: -389.552 Base-Backbone interact. energy: 0.800 local terms energy: -377.468734 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -89.005 flat angles P-C4'-P energy: -55.688 tors. eta vs tors. theta energy: -113.295 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1181.795752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.795752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.632574 (E_RNA) where: Base-Base interactions energy: -868.086 where: short stacking energy: -324.803 Base-Backbone interact. energy: 2.707 local terms energy: -322.253845 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -88.313 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1244.872790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.872790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.579134 (E_RNA) where: Base-Base interactions energy: -890.432 where: short stacking energy: -354.884 Base-Backbone interact. energy: 0.760 local terms energy: -359.949657 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -82.569 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -101.308 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1584.330451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.330451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.092467 (E_RNA) where: Base-Base interactions energy: -1141.212 where: short stacking energy: -443.891 Base-Backbone interact. energy: -1.631 local terms energy: -442.248587 where: bonds (distance) C4'-P energy: -81.879 bonds (distance) P-C4' energy: -75.536 flat angles C4'-P-C4' energy: -94.363 flat angles P-C4'-P energy: -63.461 tors. eta vs tors. theta energy: -127.010 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1558.654541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.654541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.425110 (E_RNA) where: Base-Base interactions energy: -1122.785 where: short stacking energy: -457.498 Base-Backbone interact. energy: 1.512 local terms energy: -438.152250 where: bonds (distance) C4'-P energy: -78.817 bonds (distance) P-C4' energy: -92.133 flat angles C4'-P-C4' energy: -94.629 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -118.180 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1514.506430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.506430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.511266 (E_RNA) where: Base-Base interactions energy: -1090.816 where: short stacking energy: -427.767 Base-Backbone interact. energy: -1.304 local terms energy: -427.390881 where: bonds (distance) C4'-P energy: -72.510 bonds (distance) P-C4' energy: -76.384 flat angles C4'-P-C4' energy: -94.610 flat angles P-C4'-P energy: -60.964 tors. eta vs tors. theta energy: -122.922 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1497.063777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.686043 (E_RNA) where: Base-Base interactions energy: -1079.017 where: short stacking energy: -414.495 Base-Backbone interact. energy: -3.142 local terms energy: -416.526569 where: bonds (distance) C4'-P energy: -81.326 bonds (distance) P-C4' energy: -81.463 flat angles C4'-P-C4' energy: -88.372 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -115.510 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1379.507477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.507477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.193261 (E_RNA) where: Base-Base interactions energy: -997.491 where: short stacking energy: -398.101 Base-Backbone interact. energy: -0.294 local terms energy: -382.407607 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -80.237 flat angles C4'-P-C4' energy: -79.610 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -113.522 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1347.691857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.691857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.622365 (E_RNA) where: Base-Base interactions energy: -957.401 where: short stacking energy: -383.031 Base-Backbone interact. energy: -0.535 local terms energy: -391.686314 where: bonds (distance) C4'-P energy: -78.778 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -77.866 flat angles P-C4'-P energy: -55.035 tors. eta vs tors. theta energy: -112.055 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1312.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.280857 (E_RNA) where: Base-Base interactions energy: -948.761 where: short stacking energy: -376.027 Base-Backbone interact. energy: -1.875 local terms energy: -365.644571 where: bonds (distance) C4'-P energy: -77.241 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -83.298 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -100.027 Dist. restrs. and SS energy: 3.759 (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: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1274.088258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.088258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.171383 (E_RNA) where: Base-Base interactions energy: -916.571 where: short stacking energy: -370.622 Base-Backbone interact. energy: -1.456 local terms energy: -365.143741 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -108.665 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1229.187065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.187065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.795819 (E_RNA) where: Base-Base interactions energy: -895.178 where: short stacking energy: -336.670 Base-Backbone interact. energy: 7.569 local terms energy: -345.186266 where: bonds (distance) C4'-P energy: -65.526 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -60.569 tors. eta vs tors. theta energy: -81.595 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1174.790126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.790126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.020387 (E_RNA) where: Base-Base interactions energy: -854.705 where: short stacking energy: -322.614 Base-Backbone interact. energy: 0.872 local terms energy: -324.187282 where: bonds (distance) C4'-P energy: -65.650 bonds (distance) P-C4' energy: -71.864 flat angles C4'-P-C4' energy: -70.305 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1575.413068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.413068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.922109 (E_RNA) where: Base-Base interactions energy: -1145.425 where: short stacking energy: -456.884 Base-Backbone interact. energy: -1.521 local terms energy: -428.976242 where: bonds (distance) C4'-P energy: -78.843 bonds (distance) P-C4' energy: -79.364 flat angles C4'-P-C4' energy: -84.428 flat angles P-C4'-P energy: -62.919 tors. eta vs tors. theta energy: -123.423 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1551.281702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.281702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.780087 (E_RNA) where: Base-Base interactions energy: -1107.469 where: short stacking energy: -443.066 Base-Backbone interact. energy: -2.026 local terms energy: -442.285316 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -83.201 flat angles C4'-P-C4' energy: -97.817 flat angles P-C4'-P energy: -59.632 tors. eta vs tors. theta energy: -125.178 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1535.996904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.996904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.398742 (E_RNA) where: Base-Base interactions energy: -1104.637 where: short stacking energy: -430.590 Base-Backbone interact. energy: -1.814 local terms energy: -433.947418 where: bonds (distance) C4'-P energy: -78.343 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -87.595 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -129.521 Dist. restrs. and SS energy: 4.402 (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: 119 Temperature: 1.050000 Total energy: -1426.837297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.837297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.222240 (E_RNA) where: Base-Base interactions energy: -1003.407 where: short stacking energy: -409.666 Base-Backbone interact. energy: 1.141 local terms energy: -424.955689 where: bonds (distance) C4'-P energy: -72.470 bonds (distance) P-C4' energy: -80.715 flat angles C4'-P-C4' energy: -93.628 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -119.968 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1456.179450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.179450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.517392 (E_RNA) where: Base-Base interactions energy: -1053.733 where: short stacking energy: -410.232 Base-Backbone interact. energy: -0.930 local terms energy: -403.854110 where: bonds (distance) C4'-P energy: -81.813 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -89.043 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -108.869 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1351.935283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.935283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.458660 (E_RNA) where: Base-Base interactions energy: -969.830 where: short stacking energy: -407.569 Base-Backbone interact. energy: -0.267 local terms energy: -383.361831 where: bonds (distance) C4'-P energy: -81.646 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -109.756 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1298.715778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.715778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.008713 (E_RNA) where: Base-Base interactions energy: -943.974 where: short stacking energy: -375.867 Base-Backbone interact. energy: -1.537 local terms energy: -355.497799 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -100.170 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: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1279.925506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.925506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.874678 (E_RNA) where: Base-Base interactions energy: -922.692 where: short stacking energy: -366.456 Base-Backbone interact. energy: -1.453 local terms energy: -359.729392 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -80.570 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -98.511 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1251.562358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.562358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.259561 (E_RNA) where: Base-Base interactions energy: -887.760 where: short stacking energy: -350.311 Base-Backbone interact. energy: -1.011 local terms energy: -373.488306 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -76.390 flat angles P-C4'-P energy: -52.585 tors. eta vs tors. theta energy: -114.266 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1157.053250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.053250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.991607 (E_RNA) where: Base-Base interactions energy: -834.693 where: short stacking energy: -318.230 Base-Backbone interact. energy: -0.948 local terms energy: -327.350016 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -77.286 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -85.437 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1591.018346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.018346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.476200 (E_RNA) where: Base-Base interactions energy: -1149.120 where: short stacking energy: -449.146 Base-Backbone interact. energy: -0.140 local terms energy: -443.216286 where: bonds (distance) C4'-P energy: -74.869 bonds (distance) P-C4' energy: -81.115 flat angles C4'-P-C4' energy: -93.706 flat angles P-C4'-P energy: -62.853 tors. eta vs tors. theta energy: -130.674 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1545.209025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.209025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.784847 (E_RNA) where: Base-Base interactions energy: -1110.409 where: short stacking energy: -438.810 Base-Backbone interact. energy: 0.364 local terms energy: -436.740231 where: bonds (distance) C4'-P energy: -80.276 bonds (distance) P-C4' energy: -77.685 flat angles C4'-P-C4' energy: -92.093 flat angles P-C4'-P energy: -69.675 tors. eta vs tors. theta energy: -117.012 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1536.026945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.026945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.298907 (E_RNA) where: Base-Base interactions energy: -1129.155 where: short stacking energy: -451.724 Base-Backbone interact. energy: -1.079 local terms energy: -411.065785 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -75.598 flat angles C4'-P-C4' energy: -93.993 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -113.366 Dist. restrs. and SS energy: 5.272 (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: 120 Temperature: 1.050000 Total energy: -1412.474687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.474687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.394293 (E_RNA) where: Base-Base interactions energy: -1007.563 where: short stacking energy: -417.688 Base-Backbone interact. energy: 0.443 local terms energy: -406.274349 where: bonds (distance) C4'-P energy: -70.050 bonds (distance) P-C4' energy: -62.351 flat angles C4'-P-C4' energy: -86.582 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -124.639 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1427.584438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.584438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.914679 (E_RNA) where: Base-Base interactions energy: -1021.734 where: short stacking energy: -389.830 Base-Backbone interact. energy: -0.408 local terms energy: -406.772827 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -67.710 flat angles C4'-P-C4' energy: -94.039 flat angles P-C4'-P energy: -66.825 tors. eta vs tors. theta energy: -103.967 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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1370.763978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.763978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.968911 (E_RNA) where: Base-Base interactions energy: -973.141 where: short stacking energy: -386.715 Base-Backbone interact. energy: 0.068 local terms energy: -398.896197 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -79.532 flat angles C4'-P-C4' energy: -87.336 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -112.293 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1317.569000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.569000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.160051 (E_RNA) where: Base-Base interactions energy: -957.716 where: short stacking energy: -374.494 Base-Backbone interact. energy: -0.259 local terms energy: -362.185306 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -72.292 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -104.883 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1254.076397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.076397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.952712 (E_RNA) where: Base-Base interactions energy: -899.376 where: short stacking energy: -364.383 Base-Backbone interact. energy: 3.590 local terms energy: -361.166716 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -75.989 flat angles P-C4'-P energy: -55.560 tors. eta vs tors. theta energy: -101.716 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1275.800353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.800353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.248860 (E_RNA) where: Base-Base interactions energy: -915.123 where: short stacking energy: -382.954 Base-Backbone interact. energy: -0.605 local terms energy: -362.521511 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -60.502 tors. eta vs tors. theta energy: -101.031 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1183.506910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.506910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.549246 (E_RNA) where: Base-Base interactions energy: -831.187 where: short stacking energy: -322.303 Base-Backbone interact. energy: -0.543 local terms energy: -356.819790 where: bonds (distance) C4'-P energy: -73.815 bonds (distance) P-C4' energy: -73.390 flat angles C4'-P-C4' energy: -76.954 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -87.567 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1573.146535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.146535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.930295 (E_RNA) where: Base-Base interactions energy: -1126.110 where: short stacking energy: -445.636 Base-Backbone interact. energy: -2.611 local terms energy: -445.209820 where: bonds (distance) C4'-P energy: -80.366 bonds (distance) P-C4' energy: -92.476 flat angles C4'-P-C4' energy: -85.900 flat angles P-C4'-P energy: -61.308 tors. eta vs tors. theta energy: -125.159 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1555.285111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.285111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.603592 (E_RNA) where: Base-Base interactions energy: -1121.361 where: short stacking energy: -450.153 Base-Backbone interact. energy: -0.842 local terms energy: -436.401265 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -80.878 flat angles C4'-P-C4' energy: -92.541 flat angles P-C4'-P energy: -60.376 tors. eta vs tors. theta energy: -126.769 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1529.984164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.984164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.865783 (E_RNA) where: Base-Base interactions energy: -1115.126 where: short stacking energy: -427.165 Base-Backbone interact. energy: -0.272 local terms energy: -415.468192 where: bonds (distance) C4'-P energy: -71.081 bonds (distance) P-C4' energy: -71.173 flat angles C4'-P-C4' energy: -90.868 flat angles P-C4'-P energy: -62.309 tors. eta vs tors. theta energy: -120.037 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1456.454945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.454945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.962245 (E_RNA) where: Base-Base interactions energy: -1045.720 where: short stacking energy: -417.618 Base-Backbone interact. energy: -2.224 local terms energy: -412.018477 where: bonds (distance) C4'-P energy: -81.224 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -84.028 flat angles P-C4'-P energy: -57.574 tors. eta vs tors. theta energy: -117.216 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1373.996212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.996212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.430882 (E_RNA) where: Base-Base interactions energy: -977.682 where: short stacking energy: -378.876 Base-Backbone interact. energy: -0.494 local terms energy: -396.255208 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -69.622 flat angles C4'-P-C4' energy: -90.939 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -104.710 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1338.332408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.332408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.088021 (E_RNA) where: Base-Base interactions energy: -973.476 where: short stacking energy: -401.405 Base-Backbone interact. energy: 0.567 local terms energy: -367.179422 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -71.113 flat angles C4'-P-C4' energy: -76.164 flat angles P-C4'-P energy: -55.655 tors. eta vs tors. theta energy: -105.935 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1343.394847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.394847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.969236 (E_RNA) where: Base-Base interactions energy: -974.458 where: short stacking energy: -396.232 Base-Backbone interact. energy: -0.705 local terms energy: -369.807037 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -64.697 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -107.960 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1288.804768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.804768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.513166 (E_RNA) where: Base-Base interactions energy: -934.407 where: short stacking energy: -382.017 Base-Backbone interact. energy: -0.351 local terms energy: -357.755198 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -66.136 flat angles C4'-P-C4' energy: -85.538 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -107.518 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1249.510722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.510722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.675281 (E_RNA) where: Base-Base interactions energy: -881.586 where: short stacking energy: -344.278 Base-Backbone interact. energy: 1.621 local terms energy: -374.710784 where: bonds (distance) C4'-P energy: -65.606 bonds (distance) P-C4' energy: -85.903 flat angles C4'-P-C4' energy: -84.596 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -96.257 Dist. restrs. and SS energy: 5.165 (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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1134.323341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.323341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.242364 (E_RNA) where: Base-Base interactions energy: -831.842 where: short stacking energy: -323.143 Base-Backbone interact. energy: 0.384 local terms energy: -307.784631 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1563.882525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.882525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.118493 (E_RNA) where: Base-Base interactions energy: -1122.964 where: short stacking energy: -447.944 Base-Backbone interact. energy: -0.676 local terms energy: -440.478188 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -76.983 flat angles C4'-P-C4' energy: -91.072 flat angles P-C4'-P energy: -67.696 tors. eta vs tors. theta energy: -126.729 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1565.376060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.376060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.838369 (E_RNA) where: Base-Base interactions energy: -1140.066 where: short stacking energy: -441.752 Base-Backbone interact. energy: -0.812 local terms energy: -429.212156 where: bonds (distance) C4'-P energy: -70.738 bonds (distance) P-C4' energy: -81.181 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -60.965 tors. eta vs tors. theta energy: -128.155 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1518.853351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.853351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.846706 (E_RNA) where: Base-Base interactions energy: -1110.089 where: short stacking energy: -435.502 Base-Backbone interact. energy: 1.817 local terms energy: -411.574902 where: bonds (distance) C4'-P energy: -75.379 bonds (distance) P-C4' energy: -76.291 flat angles C4'-P-C4' energy: -82.520 flat angles P-C4'-P energy: -56.682 tors. eta vs tors. theta energy: -120.703 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1450.174341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.174341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.622313 (E_RNA) where: Base-Base interactions energy: -1037.829 where: short stacking energy: -403.261 Base-Backbone interact. energy: -1.213 local terms energy: -414.580581 where: bonds (distance) C4'-P energy: -76.492 bonds (distance) P-C4' energy: -81.901 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -114.724 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1381.909907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.909907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.346343 (E_RNA) where: Base-Base interactions energy: -991.985 where: short stacking energy: -400.709 Base-Backbone interact. energy: -1.831 local terms energy: -393.529806 where: bonds (distance) C4'-P energy: -69.901 bonds (distance) P-C4' energy: -77.196 flat angles C4'-P-C4' energy: -84.438 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -109.208 Dist. restrs. and SS energy: 5.436 (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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1357.205242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.205242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.308033 (E_RNA) where: Base-Base interactions energy: -969.273 where: short stacking energy: -392.468 Base-Backbone interact. energy: -2.458 local terms energy: -386.577423 where: bonds (distance) C4'-P energy: -72.503 bonds (distance) P-C4' energy: -68.133 flat angles C4'-P-C4' energy: -79.696 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -111.722 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1363.382323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.382323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.543113 (E_RNA) where: Base-Base interactions energy: -977.330 where: short stacking energy: -401.096 Base-Backbone interact. energy: -0.938 local terms energy: -386.275579 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -118.429 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1269.178735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.178735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.599589 (E_RNA) where: Base-Base interactions energy: -905.022 where: short stacking energy: -361.385 Base-Backbone interact. energy: 0.297 local terms energy: -369.874475 where: bonds (distance) C4'-P energy: -77.064 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -78.980 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -105.880 Dist. restrs. and SS energy: 5.421 (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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1241.989283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.989283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.429283 (E_RNA) where: Base-Base interactions energy: -909.236 where: short stacking energy: -368.443 Base-Backbone interact. energy: -0.653 local terms energy: -335.540184 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -90.463 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -92.641 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1079.965621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.965621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.867146 (E_RNA) where: Base-Base interactions energy: -814.076 where: short stacking energy: -319.980 Base-Backbone interact. energy: -0.642 local terms energy: -276.149231 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -74.472 Dist. restrs. and SS energy: 10.902 (S_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: 123 Temperature: 0.900000 Total energy: -1584.260218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.260218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.748364 (E_RNA) where: Base-Base interactions energy: -1135.434 where: short stacking energy: -438.177 Base-Backbone interact. energy: -0.671 local terms energy: -448.643296 where: bonds (distance) C4'-P energy: -79.538 bonds (distance) P-C4' energy: -89.335 flat angles C4'-P-C4' energy: -96.477 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -126.123 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1577.425382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.425382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.799655 (E_RNA) where: Base-Base interactions energy: -1127.966 where: short stacking energy: -444.898 Base-Backbone interact. energy: 0.630 local terms energy: -452.464119 where: bonds (distance) C4'-P energy: -85.480 bonds (distance) P-C4' energy: -80.810 flat angles C4'-P-C4' energy: -95.702 flat angles P-C4'-P energy: -65.291 tors. eta vs tors. theta energy: -125.181 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1531.129726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.129726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.043483 (E_RNA) where: Base-Base interactions energy: -1107.408 where: short stacking energy: -428.917 Base-Backbone interact. energy: -1.625 local terms energy: -423.010080 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -77.607 flat angles C4'-P-C4' energy: -92.777 flat angles P-C4'-P energy: -67.704 tors. eta vs tors. theta energy: -114.532 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1464.460885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.460885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.934174 (E_RNA) where: Base-Base interactions energy: -1046.528 where: short stacking energy: -414.106 Base-Backbone interact. energy: -0.982 local terms energy: -422.424556 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -80.910 flat angles C4'-P-C4' energy: -90.672 flat angles P-C4'-P energy: -65.520 tors. eta vs tors. theta energy: -118.726 Dist. restrs. and SS energy: 5.473 (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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1368.339827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.339827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.703475 (E_RNA) where: Base-Base interactions energy: -984.377 where: short stacking energy: -400.587 Base-Backbone interact. energy: -2.187 local terms energy: -386.139474 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -72.065 flat angles C4'-P-C4' energy: -90.594 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -114.964 Dist. restrs. and SS energy: 4.364 (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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1346.042433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.042433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.107726 (E_RNA) where: Base-Base interactions energy: -982.348 where: short stacking energy: -393.240 Base-Backbone interact. energy: -1.465 local terms energy: -365.294343 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -71.733 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -105.985 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1325.557632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.557632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.887477 (E_RNA) where: Base-Base interactions energy: -938.022 where: short stacking energy: -390.723 Base-Backbone interact. energy: -1.292 local terms energy: -387.573458 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -81.222 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -118.272 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1296.672508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.672508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.755467 (E_RNA) where: Base-Base interactions energy: -937.992 where: short stacking energy: -362.505 Base-Backbone interact. energy: 2.088 local terms energy: -364.851523 where: bonds (distance) C4'-P energy: -78.162 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -75.295 flat angles P-C4'-P energy: -47.366 tors. eta vs tors. theta energy: -99.721 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1258.204255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.204255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.200531 (E_RNA) where: Base-Base interactions energy: -926.619 where: short stacking energy: -386.958 Base-Backbone interact. energy: -1.155 local terms energy: -336.426517 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -81.468 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -94.922 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1091.664449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.664449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.544036 (E_RNA) where: Base-Base interactions energy: -777.343 where: short stacking energy: -294.187 Base-Backbone interact. energy: 2.044 local terms energy: -327.245241 where: bonds (distance) C4'-P energy: -79.973 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: 10.880 (S_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: 124 Temperature: 0.900000 Total energy: -1600.106162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.106162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.725655 (E_RNA) where: Base-Base interactions energy: -1155.666 where: short stacking energy: -465.916 Base-Backbone interact. energy: -1.312 local terms energy: -443.747105 where: bonds (distance) C4'-P energy: -84.251 bonds (distance) P-C4' energy: -80.286 flat angles C4'-P-C4' energy: -87.414 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -134.468 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1571.536507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.308473 (E_RNA) where: Base-Base interactions energy: -1133.152 where: short stacking energy: -465.061 Base-Backbone interact. energy: -1.154 local terms energy: -442.002234 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -75.962 flat angles C4'-P-C4' energy: -97.376 flat angles P-C4'-P energy: -58.031 tors. eta vs tors. theta energy: -136.661 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1539.815316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.815316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.405144 (E_RNA) where: Base-Base interactions energy: -1105.996 where: short stacking energy: -436.726 Base-Backbone interact. energy: -2.318 local terms energy: -432.091416 where: bonds (distance) C4'-P energy: -79.016 bonds (distance) P-C4' energy: -91.811 flat angles C4'-P-C4' energy: -86.328 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -120.601 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1441.880060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.880060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.242560 (E_RNA) where: Base-Base interactions energy: -1042.833 where: short stacking energy: -406.685 Base-Backbone interact. energy: -1.246 local terms energy: -401.163194 where: bonds (distance) C4'-P energy: -68.440 bonds (distance) P-C4' energy: -78.721 flat angles C4'-P-C4' energy: -83.503 flat angles P-C4'-P energy: -57.411 tors. eta vs tors. theta energy: -113.088 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1389.872036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.872036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.661530 (E_RNA) where: Base-Base interactions energy: -1005.934 where: short stacking energy: -415.929 Base-Backbone interact. energy: -1.078 local terms energy: -385.650002 where: bonds (distance) C4'-P energy: -77.803 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -85.871 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -109.923 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1342.631190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.631190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.031201 (E_RNA) where: Base-Base interactions energy: -954.736 where: short stacking energy: -387.339 Base-Backbone interact. energy: -1.410 local terms energy: -389.885639 where: bonds (distance) C4'-P energy: -66.016 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -83.783 flat angles P-C4'-P energy: -68.023 tors. eta vs tors. theta energy: -104.045 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1321.987418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.987418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.015429 (E_RNA) where: Base-Base interactions energy: -948.105 where: short stacking energy: -388.462 Base-Backbone interact. energy: -1.647 local terms energy: -373.263453 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -63.152 tors. eta vs tors. theta energy: -108.200 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1275.426518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.426518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.617084 (E_RNA) where: Base-Base interactions energy: -901.505 where: short stacking energy: -345.479 Base-Backbone interact. energy: -1.889 local terms energy: -374.222682 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -80.360 flat angles C4'-P-C4' energy: -73.439 flat angles P-C4'-P energy: -56.871 tors. eta vs tors. theta energy: -98.072 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1226.532160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.532160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.791040 (E_RNA) where: Base-Base interactions energy: -877.560 where: short stacking energy: -348.238 Base-Backbone interact. energy: -0.123 local terms energy: -360.267433 where: bonds (distance) C4'-P energy: -78.071 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -98.968 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1117.324431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.324431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.639249 (E_RNA) where: Base-Base interactions energy: -807.651 where: short stacking energy: -305.580 Base-Backbone interact. energy: 0.058 local terms energy: -324.046191 where: bonds (distance) C4'-P energy: -66.847 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -79.567 Dist. restrs. and SS energy: 14.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1605.900825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.900825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.704551 (E_RNA) where: Base-Base interactions energy: -1153.215 where: short stacking energy: -453.029 Base-Backbone interact. energy: -0.066 local terms energy: -453.423861 where: bonds (distance) C4'-P energy: -72.604 bonds (distance) P-C4' energy: -87.334 flat angles C4'-P-C4' energy: -95.328 flat angles P-C4'-P energy: -69.924 tors. eta vs tors. theta energy: -128.234 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1543.956053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.064504 (E_RNA) where: Base-Base interactions energy: -1114.136 where: short stacking energy: -427.513 Base-Backbone interact. energy: -1.796 local terms energy: -429.132872 where: bonds (distance) C4'-P energy: -75.619 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -94.287 flat angles P-C4'-P energy: -63.075 tors. eta vs tors. theta energy: -124.583 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1522.719237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.719237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.276064 (E_RNA) where: Base-Base interactions energy: -1096.018 where: short stacking energy: -430.830 Base-Backbone interact. energy: 0.258 local terms energy: -428.515881 where: bonds (distance) C4'-P energy: -84.047 bonds (distance) P-C4' energy: -77.949 flat angles C4'-P-C4' energy: -84.680 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -124.775 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1419.026486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.026486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.145266 (E_RNA) where: Base-Base interactions energy: -1015.900 where: short stacking energy: -400.458 Base-Backbone interact. energy: -3.095 local terms energy: -401.150239 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -89.828 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -102.553 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: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1401.278578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.278578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.798674 (E_RNA) where: Base-Base interactions energy: -975.773 where: short stacking energy: -399.468 Base-Backbone interact. energy: 2.870 local terms energy: -429.895532 where: bonds (distance) C4'-P energy: -74.436 bonds (distance) P-C4' energy: -89.844 flat angles C4'-P-C4' energy: -87.008 flat angles P-C4'-P energy: -60.500 tors. eta vs tors. theta energy: -118.107 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1362.766290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.766290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.484447 (E_RNA) where: Base-Base interactions energy: -963.303 where: short stacking energy: -369.440 Base-Backbone interact. energy: -0.037 local terms energy: -401.144324 where: bonds (distance) C4'-P energy: -74.568 bonds (distance) P-C4' energy: -74.829 flat angles C4'-P-C4' energy: -78.180 flat angles P-C4'-P energy: -62.480 tors. eta vs tors. theta energy: -111.088 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1350.310496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.310496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.056267 (E_RNA) where: Base-Base interactions energy: -975.267 where: short stacking energy: -387.308 Base-Backbone interact. energy: -2.841 local terms energy: -376.948028 where: bonds (distance) C4'-P energy: -72.194 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -84.325 flat angles P-C4'-P energy: -58.742 tors. eta vs tors. theta energy: -107.814 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1279.344588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.344588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.227029 (E_RNA) where: Base-Base interactions energy: -936.875 where: short stacking energy: -360.139 Base-Backbone interact. energy: 0.355 local terms energy: -343.706791 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -68.577 flat angles C4'-P-C4' energy: -85.153 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -90.899 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1251.296524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.296524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.057811 (E_RNA) where: Base-Base interactions energy: -897.547 where: short stacking energy: -362.693 Base-Backbone interact. energy: -0.537 local terms energy: -355.502232 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -73.956 flat angles C4'-P-C4' energy: -70.159 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -100.806 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1134.899388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.899388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.619483 (E_RNA) where: Base-Base interactions energy: -844.393 where: short stacking energy: -315.975 Base-Backbone interact. energy: 6.118 local terms energy: -300.344996 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1591.574033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.574033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.261815 (E_RNA) where: Base-Base interactions energy: -1130.856 where: short stacking energy: -446.158 Base-Backbone interact. energy: 0.341 local terms energy: -461.747567 where: bonds (distance) C4'-P energy: -84.763 bonds (distance) P-C4' energy: -83.626 flat angles C4'-P-C4' energy: -91.074 flat angles P-C4'-P energy: -76.166 tors. eta vs tors. theta energy: -126.118 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1546.177923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.177923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.755565 (E_RNA) where: Base-Base interactions energy: -1105.301 where: short stacking energy: -444.755 Base-Backbone interact. energy: -1.612 local terms energy: -439.842291 where: bonds (distance) C4'-P energy: -86.780 bonds (distance) P-C4' energy: -78.005 flat angles C4'-P-C4' energy: -85.057 flat angles P-C4'-P energy: -65.432 tors. eta vs tors. theta energy: -124.568 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1534.228082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.228082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.055895 (E_RNA) where: Base-Base interactions energy: -1095.448 where: short stacking energy: -426.887 Base-Backbone interact. energy: 0.663 local terms energy: -444.270878 where: bonds (distance) C4'-P energy: -85.158 bonds (distance) P-C4' energy: -85.160 flat angles C4'-P-C4' energy: -84.138 flat angles P-C4'-P energy: -65.042 tors. eta vs tors. theta energy: -124.772 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: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1442.007252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.007252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.269835 (E_RNA) where: Base-Base interactions energy: -1044.156 where: short stacking energy: -420.937 Base-Backbone interact. energy: -1.141 local terms energy: -397.973397 where: bonds (distance) C4'-P energy: -74.434 bonds (distance) P-C4' energy: -74.595 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -115.175 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: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1406.605607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.605607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.434088 (E_RNA) where: Base-Base interactions energy: -988.065 where: short stacking energy: -386.791 Base-Backbone interact. energy: -1.982 local terms energy: -420.386805 where: bonds (distance) C4'-P energy: -72.120 bonds (distance) P-C4' energy: -81.089 flat angles C4'-P-C4' energy: -91.112 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -118.100 Dist. restrs. and SS energy: 3.828 (S_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: 126 Temperature: 1.150000 Total energy: -1354.347950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.347950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.875485 (E_RNA) where: Base-Base interactions energy: -979.572 where: short stacking energy: -402.256 Base-Backbone interact. energy: 4.169 local terms energy: -380.472063 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -89.029 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -115.850 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: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1341.339935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.339935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.719220 (E_RNA) where: Base-Base interactions energy: -945.376 where: short stacking energy: -402.008 Base-Backbone interact. energy: -2.682 local terms energy: -399.660422 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -76.210 flat angles C4'-P-C4' energy: -89.710 flat angles P-C4'-P energy: -57.398 tors. eta vs tors. theta energy: -112.215 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1279.480755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.480755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.454892 (E_RNA) where: Base-Base interactions energy: -904.085 where: short stacking energy: -364.716 Base-Backbone interact. energy: -0.070 local terms energy: -379.300511 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -84.027 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -106.182 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1218.825738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.825738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.075365 (E_RNA) where: Base-Base interactions energy: -901.089 where: short stacking energy: -351.570 Base-Backbone interact. energy: 0.506 local terms energy: -319.492460 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -96.378 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1122.243562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.243562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.502771 (E_RNA) where: Base-Base interactions energy: -803.023 where: short stacking energy: -301.959 Base-Backbone interact. energy: -2.488 local terms energy: -323.992033 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -81.467 flat angles C4'-P-C4' energy: -74.293 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -67.703 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1593.931939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.931939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.546969 (E_RNA) where: Base-Base interactions energy: -1139.575 where: short stacking energy: -437.638 Base-Backbone interact. energy: -0.459 local terms energy: -454.512393 where: bonds (distance) C4'-P energy: -77.904 bonds (distance) P-C4' energy: -81.048 flat angles C4'-P-C4' energy: -94.524 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -131.261 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1569.992205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.992205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.750892 (E_RNA) where: Base-Base interactions energy: -1138.877 where: short stacking energy: -453.005 Base-Backbone interact. energy: 0.420 local terms energy: -438.294395 where: bonds (distance) C4'-P energy: -75.005 bonds (distance) P-C4' energy: -83.592 flat angles C4'-P-C4' energy: -85.198 flat angles P-C4'-P energy: -62.639 tors. eta vs tors. theta energy: -131.862 Dist. restrs. and SS energy: 6.759 (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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1521.129284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.129284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.775241 (E_RNA) where: Base-Base interactions energy: -1093.799 where: short stacking energy: -426.484 Base-Backbone interact. energy: 2.522 local terms energy: -430.498326 where: bonds (distance) C4'-P energy: -80.827 bonds (distance) P-C4' energy: -86.310 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -64.978 tors. eta vs tors. theta energy: -115.890 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1459.411700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.411700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.863469 (E_RNA) where: Base-Base interactions energy: -1035.325 where: short stacking energy: -415.670 Base-Backbone interact. energy: -1.314 local terms energy: -424.223821 where: bonds (distance) C4'-P energy: -71.602 bonds (distance) P-C4' energy: -81.690 flat angles C4'-P-C4' energy: -87.063 flat angles P-C4'-P energy: -57.626 tors. eta vs tors. theta energy: -126.242 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: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1386.012368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.012368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.978852 (E_RNA) where: Base-Base interactions energy: -1006.268 where: short stacking energy: -391.672 Base-Backbone interact. energy: -0.444 local terms energy: -380.267097 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -68.355 flat angles C4'-P-C4' energy: -86.733 flat angles P-C4'-P energy: -55.489 tors. eta vs tors. theta energy: -102.532 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1350.936194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.936194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.305553 (E_RNA) where: Base-Base interactions energy: -972.654 where: short stacking energy: -386.904 Base-Backbone interact. energy: 5.741 local terms energy: -388.392467 where: bonds (distance) C4'-P energy: -63.014 bonds (distance) P-C4' energy: -73.574 flat angles C4'-P-C4' energy: -90.533 flat angles P-C4'-P energy: -57.567 tors. eta vs tors. theta energy: -103.705 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1328.128412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.128412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.359553 (E_RNA) where: Base-Base interactions energy: -960.682 where: short stacking energy: -378.785 Base-Backbone interact. energy: -0.564 local terms energy: -368.113669 where: bonds (distance) C4'-P energy: -68.781 bonds (distance) P-C4' energy: -64.172 flat angles C4'-P-C4' energy: -82.670 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -103.020 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1257.312502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.312502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.035967 (E_RNA) where: Base-Base interactions energy: -896.470 where: short stacking energy: -355.572 Base-Backbone interact. energy: 1.780 local terms energy: -369.345544 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -82.520 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -95.768 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1203.616570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.616570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.280691 (E_RNA) where: Base-Base interactions energy: -870.872 where: short stacking energy: -333.959 Base-Backbone interact. energy: -1.934 local terms energy: -333.474540 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -89.017 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1146.469758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.469758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.332319 (E_RNA) where: Base-Base interactions energy: -840.054 where: short stacking energy: -326.243 Base-Backbone interact. energy: 7.636 local terms energy: -319.913547 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -72.217 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1597.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.341879 (E_RNA) where: Base-Base interactions energy: -1147.157 where: short stacking energy: -466.611 Base-Backbone interact. energy: -0.814 local terms energy: -450.371665 where: bonds (distance) C4'-P energy: -78.857 bonds (distance) P-C4' energy: -71.466 flat angles C4'-P-C4' energy: -97.018 flat angles P-C4'-P energy: -69.531 tors. eta vs tors. theta energy: -133.500 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1544.625592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.625592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.156300 (E_RNA) where: Base-Base interactions energy: -1117.125 where: short stacking energy: -437.360 Base-Backbone interact. energy: -0.526 local terms energy: -434.505007 where: bonds (distance) C4'-P energy: -71.840 bonds (distance) P-C4' energy: -83.377 flat angles C4'-P-C4' energy: -95.618 flat angles P-C4'-P energy: -64.323 tors. eta vs tors. theta energy: -119.347 Dist. restrs. and SS energy: 7.531 (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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1516.223707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.223707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.878287 (E_RNA) where: Base-Base interactions energy: -1101.641 where: short stacking energy: -432.511 Base-Backbone interact. energy: -0.677 local terms energy: -414.560299 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -85.630 flat angles C4'-P-C4' energy: -90.935 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -114.156 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1437.725669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.725669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.863009 (E_RNA) where: Base-Base interactions energy: -1031.974 where: short stacking energy: -411.414 Base-Backbone interact. energy: -0.588 local terms energy: -406.301356 where: bonds (distance) C4'-P energy: -70.125 bonds (distance) P-C4' energy: -81.887 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -112.527 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1380.951931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.951931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.489493 (E_RNA) where: Base-Base interactions energy: -993.979 where: short stacking energy: -413.583 Base-Backbone interact. energy: -0.379 local terms energy: -392.132056 where: bonds (distance) C4'-P energy: -72.319 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -88.073 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -111.521 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1359.164616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.164616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.449337 (E_RNA) where: Base-Base interactions energy: -957.034 where: short stacking energy: -383.423 Base-Backbone interact. energy: -1.376 local terms energy: -402.038586 where: bonds (distance) C4'-P energy: -75.244 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -88.996 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -121.560 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1346.411523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.411523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.330529 (E_RNA) where: Base-Base interactions energy: -956.804 where: short stacking energy: -396.415 Base-Backbone interact. energy: 0.209 local terms energy: -390.734897 where: bonds (distance) C4'-P energy: -74.780 bonds (distance) P-C4' energy: -71.148 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -114.243 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1278.044145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.044145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.057877 (E_RNA) where: Base-Base interactions energy: -913.922 where: short stacking energy: -381.878 Base-Backbone interact. energy: 0.655 local terms energy: -373.790395 where: bonds (distance) C4'-P energy: -65.815 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -79.102 flat angles P-C4'-P energy: -52.617 tors. eta vs tors. theta energy: -110.696 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1225.790975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.790975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.998070 (E_RNA) where: Base-Base interactions energy: -905.266 where: short stacking energy: -358.612 Base-Backbone interact. energy: -2.105 local terms energy: -330.030288 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -80.257 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -91.766 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1146.859281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.859281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.961922 (E_RNA) where: Base-Base interactions energy: -827.686 where: short stacking energy: -329.715 Base-Backbone interact. energy: -2.245 local terms energy: -332.030359 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -75.579 flat angles P-C4'-P energy: -57.097 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: 15.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1598.317291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.182896 (E_RNA) where: Base-Base interactions energy: -1151.678 where: short stacking energy: -462.293 Base-Backbone interact. energy: 0.484 local terms energy: -447.988887 where: bonds (distance) C4'-P energy: -70.886 bonds (distance) P-C4' energy: -79.801 flat angles C4'-P-C4' energy: -99.953 flat angles P-C4'-P energy: -68.147 tors. eta vs tors. theta energy: -129.201 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1569.086724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.086724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.488276 (E_RNA) where: Base-Base interactions energy: -1140.284 where: short stacking energy: -449.732 Base-Backbone interact. energy: -0.768 local terms energy: -437.436328 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -89.561 flat angles C4'-P-C4' energy: -86.983 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -132.706 Dist. restrs. and SS energy: 9.402 (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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1515.239871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.239871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.961132 (E_RNA) where: Base-Base interactions energy: -1100.042 where: short stacking energy: -440.989 Base-Backbone interact. energy: -0.225 local terms energy: -415.694181 where: bonds (distance) C4'-P energy: -79.349 bonds (distance) P-C4' energy: -78.343 flat angles C4'-P-C4' energy: -89.642 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -113.703 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: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1423.242972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.242972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.155897 (E_RNA) where: Base-Base interactions energy: -997.739 where: short stacking energy: -384.020 Base-Backbone interact. energy: 0.896 local terms energy: -427.312981 where: bonds (distance) C4'-P energy: -85.763 bonds (distance) P-C4' energy: -79.457 flat angles C4'-P-C4' energy: -86.073 flat angles P-C4'-P energy: -57.697 tors. eta vs tors. theta energy: -118.322 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1375.106339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.106339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.808430 (E_RNA) where: Base-Base interactions energy: -982.874 where: short stacking energy: -398.035 Base-Backbone interact. energy: 4.200 local terms energy: -398.134425 where: bonds (distance) C4'-P energy: -72.524 bonds (distance) P-C4' energy: -72.982 flat angles C4'-P-C4' energy: -85.505 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -111.375 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1364.650768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.650768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.559468 (E_RNA) where: Base-Base interactions energy: -996.029 where: short stacking energy: -399.682 Base-Backbone interact. energy: 6.500 local terms energy: -376.030403 where: bonds (distance) C4'-P energy: -68.585 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -83.215 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -110.180 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1353.977509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.977509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.264108 (E_RNA) where: Base-Base interactions energy: -963.630 where: short stacking energy: -388.095 Base-Backbone interact. energy: 2.131 local terms energy: -393.764784 where: bonds (distance) C4'-P energy: -67.675 bonds (distance) P-C4' energy: -74.768 flat angles C4'-P-C4' energy: -86.295 flat angles P-C4'-P energy: -52.771 tors. eta vs tors. theta energy: -112.257 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1266.461807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.461807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.421963 (E_RNA) where: Base-Base interactions energy: -923.814 where: short stacking energy: -378.650 Base-Backbone interact. energy: 1.670 local terms energy: -348.277499 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -60.113 flat angles C4'-P-C4' energy: -79.159 flat angles P-C4'-P energy: -57.085 tors. eta vs tors. theta energy: -109.244 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1300.329389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.329389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.788580 (E_RNA) where: Base-Base interactions energy: -945.190 where: short stacking energy: -374.961 Base-Backbone interact. energy: -0.927 local terms energy: -360.670973 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -96.245 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1141.780945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.780945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.629666 (E_RNA) where: Base-Base interactions energy: -825.213 where: short stacking energy: -302.854 Base-Backbone interact. energy: -1.442 local terms energy: -321.974971 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -75.565 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1584.069890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.069890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.113135 (E_RNA) where: Base-Base interactions energy: -1137.980 where: short stacking energy: -457.019 Base-Backbone interact. energy: 1.707 local terms energy: -448.839824 where: bonds (distance) C4'-P energy: -81.889 bonds (distance) P-C4' energy: -80.578 flat angles C4'-P-C4' energy: -91.192 flat angles P-C4'-P energy: -67.885 tors. eta vs tors. theta energy: -127.297 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1527.669932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.669932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.007361 (E_RNA) where: Base-Base interactions energy: -1123.367 where: short stacking energy: -428.481 Base-Backbone interact. energy: 1.286 local terms energy: -414.926418 where: bonds (distance) C4'-P energy: -76.730 bonds (distance) P-C4' energy: -80.379 flat angles C4'-P-C4' energy: -86.654 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -117.727 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1507.409238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.409238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.493937 (E_RNA) where: Base-Base interactions energy: -1067.919 where: short stacking energy: -413.213 Base-Backbone interact. energy: -0.974 local terms energy: -439.601121 where: bonds (distance) C4'-P energy: -79.320 bonds (distance) P-C4' energy: -81.361 flat angles C4'-P-C4' energy: -90.753 flat angles P-C4'-P energy: -70.996 tors. eta vs tors. theta energy: -117.170 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1456.370421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.370421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.326026 (E_RNA) where: Base-Base interactions energy: -1037.494 where: short stacking energy: -417.439 Base-Backbone interact. energy: -0.257 local terms energy: -419.575505 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -82.168 flat angles C4'-P-C4' energy: -89.386 flat angles P-C4'-P energy: -63.969 tors. eta vs tors. theta energy: -120.288 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1370.023406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.023406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.708291 (E_RNA) where: Base-Base interactions energy: -987.687 where: short stacking energy: -388.392 Base-Backbone interact. energy: -0.808 local terms energy: -382.212708 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -87.211 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -103.534 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1347.616497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.616497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.704330 (E_RNA) where: Base-Base interactions energy: -950.618 where: short stacking energy: -384.876 Base-Backbone interact. energy: 5.888 local terms energy: -406.973559 where: bonds (distance) C4'-P energy: -78.927 bonds (distance) P-C4' energy: -82.358 flat angles C4'-P-C4' energy: -90.998 flat angles P-C4'-P energy: -57.199 tors. eta vs tors. theta energy: -97.493 Dist. restrs. and SS energy: 4.088 (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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1307.477243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.477243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.362285 (E_RNA) where: Base-Base interactions energy: -928.775 where: short stacking energy: -355.303 Base-Backbone interact. energy: -0.626 local terms energy: -378.962001 where: bonds (distance) C4'-P energy: -86.315 bonds (distance) P-C4' energy: -70.722 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -96.563 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1304.487617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.487617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.145487 (E_RNA) where: Base-Base interactions energy: -931.641 where: short stacking energy: -381.298 Base-Backbone interact. energy: -3.331 local terms energy: -372.173237 where: bonds (distance) C4'-P energy: -67.710 bonds (distance) P-C4' energy: -74.899 flat angles C4'-P-C4' energy: -81.471 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -102.314 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1255.834400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.834400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.391075 (E_RNA) where: Base-Base interactions energy: -891.306 where: short stacking energy: -349.895 Base-Backbone interact. energy: 0.711 local terms energy: -367.796098 where: bonds (distance) C4'-P energy: -70.192 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -80.741 flat angles P-C4'-P energy: -48.022 tors. eta vs tors. theta energy: -103.535 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: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1146.759437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.759437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.548755 (E_RNA) where: Base-Base interactions energy: -815.308 where: short stacking energy: -314.142 Base-Backbone interact. energy: -0.092 local terms energy: -343.148344 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -75.000 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -85.650 Dist. restrs. and SS energy: 11.789 (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: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1604.702271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.702271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.347557 (E_RNA) where: Base-Base interactions energy: -1163.507 where: short stacking energy: -455.284 Base-Backbone interact. energy: 1.993 local terms energy: -443.833756 where: bonds (distance) C4'-P energy: -74.917 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -95.049 flat angles P-C4'-P energy: -74.282 tors. eta vs tors. theta energy: -126.939 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1562.466370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.466370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.941015 (E_RNA) where: Base-Base interactions energy: -1134.677 where: short stacking energy: -455.700 Base-Backbone interact. energy: -1.125 local terms energy: -435.139399 where: bonds (distance) C4'-P energy: -75.412 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -93.109 flat angles P-C4'-P energy: -64.103 tors. eta vs tors. theta energy: -124.731 Dist. restrs. and SS energy: 8.475 (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: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1537.069715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.069715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.632933 (E_RNA) where: Base-Base interactions energy: -1138.101 where: short stacking energy: -453.504 Base-Backbone interact. energy: -1.113 local terms energy: -398.419481 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -73.287 flat angles C4'-P-C4' energy: -79.738 flat angles P-C4'-P energy: -63.658 tors. eta vs tors. theta energy: -119.746 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1481.622267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.622267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.640774 (E_RNA) where: Base-Base interactions energy: -1065.595 where: short stacking energy: -424.607 Base-Backbone interact. energy: 0.291 local terms energy: -417.336337 where: bonds (distance) C4'-P energy: -68.292 bonds (distance) P-C4' energy: -79.489 flat angles C4'-P-C4' energy: -87.143 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -124.244 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1368.319317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.319317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.510147 (E_RNA) where: Base-Base interactions energy: -970.663 where: short stacking energy: -390.427 Base-Backbone interact. energy: -0.553 local terms energy: -400.294031 where: bonds (distance) C4'-P energy: -69.064 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -98.060 flat angles P-C4'-P energy: -64.816 tors. eta vs tors. theta energy: -103.644 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1336.328468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.328468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.460490 (E_RNA) where: Base-Base interactions energy: -976.497 where: short stacking energy: -387.486 Base-Backbone interact. energy: 0.505 local terms energy: -361.468245 where: bonds (distance) C4'-P energy: -67.399 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -76.483 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -106.824 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: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1313.159684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.159684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.479787 (E_RNA) where: Base-Base interactions energy: -955.861 where: short stacking energy: -367.299 Base-Backbone interact. energy: -0.853 local terms energy: -359.766321 where: bonds (distance) C4'-P energy: -69.111 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -82.033 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -100.621 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1297.722798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.722798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.335165 (E_RNA) where: Base-Base interactions energy: -924.199 where: short stacking energy: -364.871 Base-Backbone interact. energy: -0.064 local terms energy: -377.774959 where: bonds (distance) C4'-P energy: -71.697 bonds (distance) P-C4' energy: -72.928 flat angles C4'-P-C4' energy: -80.750 flat angles P-C4'-P energy: -49.029 tors. eta vs tors. theta energy: -103.371 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1259.976101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.976101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.151398 (E_RNA) where: Base-Base interactions energy: -910.560 where: short stacking energy: -362.645 Base-Backbone interact. energy: 1.770 local terms energy: -352.361423 where: bonds (distance) C4'-P energy: -76.521 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -95.662 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1173.295029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.295029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.885191 (E_RNA) where: Base-Base interactions energy: -840.566 where: short stacking energy: -327.324 Base-Backbone interact. energy: -2.629 local terms energy: -340.690858 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -77.224 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -88.540 Dist. restrs. and SS energy: 10.590 (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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1607.440822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.440822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.015718 (E_RNA) where: Base-Base interactions energy: -1170.221 where: short stacking energy: -453.480 Base-Backbone interact. energy: -1.386 local terms energy: -436.408651 where: bonds (distance) C4'-P energy: -76.006 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -94.131 flat angles P-C4'-P energy: -64.948 tors. eta vs tors. theta energy: -128.765 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1560.836616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.836616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.226184 (E_RNA) where: Base-Base interactions energy: -1125.802 where: short stacking energy: -436.909 Base-Backbone interact. energy: -2.216 local terms energy: -438.208671 where: bonds (distance) C4'-P energy: -79.976 bonds (distance) P-C4' energy: -78.959 flat angles C4'-P-C4' energy: -91.228 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -128.387 Dist. restrs. and SS energy: 5.390 (S_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: -1524.692903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.692903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.567397 (E_RNA) where: Base-Base interactions energy: -1092.744 where: short stacking energy: -433.367 Base-Backbone interact. energy: -0.304 local terms energy: -432.518871 where: bonds (distance) C4'-P energy: -83.129 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -97.438 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -119.815 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1456.061206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.061206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.207665 (E_RNA) where: Base-Base interactions energy: -1040.069 where: short stacking energy: -412.108 Base-Backbone interact. energy: 0.303 local terms energy: -417.441162 where: bonds (distance) C4'-P energy: -76.195 bonds (distance) P-C4' energy: -78.901 flat angles C4'-P-C4' energy: -90.091 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -122.676 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1374.614988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.614988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.795102 (E_RNA) where: Base-Base interactions energy: -973.856 where: short stacking energy: -394.291 Base-Backbone interact. energy: 0.524 local terms energy: -402.462661 where: bonds (distance) C4'-P energy: -69.794 bonds (distance) P-C4' energy: -82.613 flat angles C4'-P-C4' energy: -86.823 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -112.551 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1354.227770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.227770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.032320 (E_RNA) where: Base-Base interactions energy: -956.113 where: short stacking energy: -378.051 Base-Backbone interact. energy: -3.931 local terms energy: -395.988378 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -87.135 flat angles C4'-P-C4' energy: -82.321 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -102.346 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1339.862764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.862764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.199933 (E_RNA) where: Base-Base interactions energy: -969.124 where: short stacking energy: -395.262 Base-Backbone interact. energy: -1.177 local terms energy: -372.898762 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -79.645 flat angles C4'-P-C4' energy: -83.575 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -110.765 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1266.001741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.001741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.021100 (E_RNA) where: Base-Base interactions energy: -936.463 where: short stacking energy: -363.626 Base-Backbone interact. energy: 1.985 local terms energy: -336.148613 where: bonds (distance) C4'-P energy: -66.953 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -80.932 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -95.172 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1270.980444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.980444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.081830 (E_RNA) where: Base-Base interactions energy: -927.087 where: short stacking energy: -360.143 Base-Backbone interact. energy: -1.141 local terms energy: -343.853478 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -84.774 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -97.812 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1196.313707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.313707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.906396 (E_RNA) where: Base-Base interactions energy: -856.267 where: short stacking energy: -341.307 Base-Backbone interact. energy: 0.109 local terms energy: -345.748708 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -64.124 flat angles C4'-P-C4' energy: -79.625 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -94.186 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1584.862124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.862124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.336023 (E_RNA) where: Base-Base interactions energy: -1124.068 where: short stacking energy: -445.136 Base-Backbone interact. energy: -1.186 local terms energy: -460.082294 where: bonds (distance) C4'-P energy: -89.241 bonds (distance) P-C4' energy: -76.989 flat angles C4'-P-C4' energy: -97.148 flat angles P-C4'-P energy: -68.784 tors. eta vs tors. theta energy: -127.920 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1556.395901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.395901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.535869 (E_RNA) where: Base-Base interactions energy: -1126.403 where: short stacking energy: -449.706 Base-Backbone interact. energy: -1.878 local terms energy: -438.254735 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -81.743 flat angles C4'-P-C4' energy: -90.256 flat angles P-C4'-P energy: -58.573 tors. eta vs tors. theta energy: -131.101 Dist. restrs. and SS energy: 10.140 (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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1548.414936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.414936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.046884 (E_RNA) where: Base-Base interactions energy: -1099.161 where: short stacking energy: -431.599 Base-Backbone interact. energy: -0.331 local terms energy: -449.554541 where: bonds (distance) C4'-P energy: -83.765 bonds (distance) P-C4' energy: -83.439 flat angles C4'-P-C4' energy: -94.924 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -128.023 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1405.308172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.308172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.309181 (E_RNA) where: Base-Base interactions energy: -1003.065 where: short stacking energy: -426.239 Base-Backbone interact. energy: -3.200 local terms energy: -403.296754 where: bonds (distance) C4'-P energy: -74.287 bonds (distance) P-C4' energy: -70.807 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -63.699 tors. eta vs tors. theta energy: -109.890 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1441.427616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.427616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.806783 (E_RNA) where: Base-Base interactions energy: -1040.146 where: short stacking energy: -403.447 Base-Backbone interact. energy: -1.295 local terms energy: -400.366483 where: bonds (distance) C4'-P energy: -73.721 bonds (distance) P-C4' energy: -74.646 flat angles C4'-P-C4' energy: -79.434 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -113.589 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1346.664680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.664680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.457100 (E_RNA) where: Base-Base interactions energy: -975.373 where: short stacking energy: -391.628 Base-Backbone interact. energy: 3.426 local terms energy: -375.509349 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -72.989 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -57.847 tors. eta vs tors. theta energy: -105.032 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1344.646327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.646327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.689853 (E_RNA) where: Base-Base interactions energy: -976.765 where: short stacking energy: -384.879 Base-Backbone interact. energy: 4.761 local terms energy: -375.685393 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -64.740 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -50.421 tors. eta vs tors. theta energy: -111.336 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1309.638109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.638109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.187263 (E_RNA) where: Base-Base interactions energy: -951.144 where: short stacking energy: -367.037 Base-Backbone interact. energy: -1.122 local terms energy: -358.921951 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -75.147 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -102.054 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1255.904124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.904124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.258160 (E_RNA) where: Base-Base interactions energy: -906.296 where: short stacking energy: -357.259 Base-Backbone interact. energy: 4.179 local terms energy: -358.140781 where: bonds (distance) C4'-P energy: -61.734 bonds (distance) P-C4' energy: -72.887 flat angles C4'-P-C4' energy: -76.232 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -93.117 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1163.152798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.152798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.490231 (E_RNA) where: Base-Base interactions energy: -834.807 where: short stacking energy: -314.657 Base-Backbone interact. energy: 1.464 local terms energy: -336.147172 where: bonds (distance) C4'-P energy: -60.813 bonds (distance) P-C4' energy: -71.517 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -53.083 tors. eta vs tors. theta energy: -87.914 Dist. restrs. and SS energy: 6.337 (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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1593.441854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.441854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.070492 (E_RNA) where: Base-Base interactions energy: -1151.139 where: short stacking energy: -454.574 Base-Backbone interact. energy: -1.220 local terms energy: -441.711681 where: bonds (distance) C4'-P energy: -77.655 bonds (distance) P-C4' energy: -83.005 flat angles C4'-P-C4' energy: -91.563 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -124.673 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1559.108554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.108554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.507842 (E_RNA) where: Base-Base interactions energy: -1123.454 where: short stacking energy: -431.060 Base-Backbone interact. energy: -2.238 local terms energy: -443.815318 where: bonds (distance) C4'-P energy: -82.773 bonds (distance) P-C4' energy: -77.178 flat angles C4'-P-C4' energy: -88.591 flat angles P-C4'-P energy: -69.852 tors. eta vs tors. theta energy: -125.421 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1530.311104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.311104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.825968 (E_RNA) where: Base-Base interactions energy: -1109.225 where: short stacking energy: -424.171 Base-Backbone interact. energy: -2.081 local terms energy: -419.520595 where: bonds (distance) C4'-P energy: -74.799 bonds (distance) P-C4' energy: -73.500 flat angles C4'-P-C4' energy: -96.700 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -121.478 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1417.535974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.535974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.743545 (E_RNA) where: Base-Base interactions energy: -1015.571 where: short stacking energy: -396.836 Base-Backbone interact. energy: -0.945 local terms energy: -402.227336 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -89.769 flat angles P-C4'-P energy: -62.457 tors. eta vs tors. theta energy: -110.895 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1435.691310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.691310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.401379 (E_RNA) where: Base-Base interactions energy: -1033.982 where: short stacking energy: -404.928 Base-Backbone interact. energy: -1.306 local terms energy: -403.492688 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -88.463 flat angles C4'-P-C4' energy: -82.250 flat angles P-C4'-P energy: -65.041 tors. eta vs tors. theta energy: -102.926 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1328.741117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.741117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.114601 (E_RNA) where: Base-Base interactions energy: -960.130 where: short stacking energy: -379.839 Base-Backbone interact. energy: 0.665 local terms energy: -370.649191 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -66.610 flat angles C4'-P-C4' energy: -86.104 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -96.972 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1298.470614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.470614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.357863 (E_RNA) where: Base-Base interactions energy: -947.669 where: short stacking energy: -368.080 Base-Backbone interact. energy: -0.361 local terms energy: -354.327027 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -100.543 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1270.978084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.978084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.294933 (E_RNA) where: Base-Base interactions energy: -921.839 where: short stacking energy: -382.419 Base-Backbone interact. energy: -0.890 local terms energy: -353.565779 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -65.855 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -105.794 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1202.255468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.255468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.270087 (E_RNA) where: Base-Base interactions energy: -868.666 where: short stacking energy: -348.693 Base-Backbone interact. energy: 1.101 local terms energy: -336.705337 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -90.498 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1220.726266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.726266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.552174 (E_RNA) where: Base-Base interactions energy: -884.182 where: short stacking energy: -337.860 Base-Backbone interact. energy: -0.061 local terms energy: -342.432326 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -62.549 flat angles C4'-P-C4' energy: -85.455 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -98.677 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1596.603833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.603833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.334918 (E_RNA) where: Base-Base interactions energy: -1143.550 where: short stacking energy: -459.981 Base-Backbone interact. energy: -0.074 local terms energy: -453.710636 where: bonds (distance) C4'-P energy: -85.463 bonds (distance) P-C4' energy: -84.700 flat angles C4'-P-C4' energy: -98.017 flat angles P-C4'-P energy: -60.979 tors. eta vs tors. theta energy: -124.552 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1579.476564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.476564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.940644 (E_RNA) where: Base-Base interactions energy: -1126.813 where: short stacking energy: -461.235 Base-Backbone interact. energy: -1.745 local terms energy: -455.382877 where: bonds (distance) C4'-P energy: -73.174 bonds (distance) P-C4' energy: -88.197 flat angles C4'-P-C4' energy: -94.689 flat angles P-C4'-P energy: -66.552 tors. eta vs tors. theta energy: -132.770 Dist. restrs. and SS energy: 4.464 (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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1533.173655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.173655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.541825 (E_RNA) where: Base-Base interactions energy: -1101.300 where: short stacking energy: -438.149 Base-Backbone interact. energy: 1.618 local terms energy: -434.860110 where: bonds (distance) C4'-P energy: -77.491 bonds (distance) P-C4' energy: -83.249 flat angles C4'-P-C4' energy: -87.997 flat angles P-C4'-P energy: -59.882 tors. eta vs tors. theta energy: -126.241 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1438.873880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.085012 (E_RNA) where: Base-Base interactions energy: -1054.123 where: short stacking energy: -421.645 Base-Backbone interact. energy: 1.084 local terms energy: -387.045784 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -91.224 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -108.886 Dist. restrs. and SS energy: 1.211 (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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1366.547951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.547951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.671237 (E_RNA) where: Base-Base interactions energy: -977.646 where: short stacking energy: -419.774 Base-Backbone interact. energy: -2.402 local terms energy: -389.623476 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -81.154 flat angles P-C4'-P energy: -60.546 tors. eta vs tors. theta energy: -113.529 Dist. restrs. and SS energy: 3.123 (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: 135 Temperature: 1.150000 Total energy: -1343.187615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.187615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.698190 (E_RNA) where: Base-Base interactions energy: -986.536 where: short stacking energy: -399.908 Base-Backbone interact. energy: 5.595 local terms energy: -364.757609 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -80.672 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -107.988 Dist. restrs. and SS energy: 2.511 (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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1310.801470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.801470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.810402 (E_RNA) where: Base-Base interactions energy: -930.561 where: short stacking energy: -380.828 Base-Backbone interact. energy: -1.050 local terms energy: -384.199739 where: bonds (distance) C4'-P energy: -67.632 bonds (distance) P-C4' energy: -79.275 flat angles C4'-P-C4' energy: -74.258 flat angles P-C4'-P energy: -55.151 tors. eta vs tors. theta energy: -107.884 Dist. restrs. and SS energy: 5.009 (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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1294.797231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.797231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.388662 (E_RNA) where: Base-Base interactions energy: -944.901 where: short stacking energy: -370.908 Base-Backbone interact. energy: -0.693 local terms energy: -350.794872 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -79.236 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -98.371 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1179.683799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.683799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.308495 (E_RNA) where: Base-Base interactions energy: -846.616 where: short stacking energy: -325.045 Base-Backbone interact. energy: -0.877 local terms energy: -334.815854 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -84.457 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1184.124021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.124021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.291202 (E_RNA) where: Base-Base interactions energy: -879.011 where: short stacking energy: -344.634 Base-Backbone interact. energy: 0.385 local terms energy: -315.888648 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -92.069 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1600.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.652588 (E_RNA) where: Base-Base interactions energy: -1164.173 where: short stacking energy: -459.290 Base-Backbone interact. energy: -1.074 local terms energy: -438.406153 where: bonds (distance) C4'-P energy: -81.399 bonds (distance) P-C4' energy: -75.654 flat angles C4'-P-C4' energy: -96.755 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -128.787 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1550.026084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.026084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.609204 (E_RNA) where: Base-Base interactions energy: -1106.662 where: short stacking energy: -422.219 Base-Backbone interact. energy: -1.472 local terms energy: -442.474990 where: bonds (distance) C4'-P energy: -79.701 bonds (distance) P-C4' energy: -80.740 flat angles C4'-P-C4' energy: -95.316 flat angles P-C4'-P energy: -62.954 tors. eta vs tors. theta energy: -123.764 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1524.195997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.195997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.891783 (E_RNA) where: Base-Base interactions energy: -1089.937 where: short stacking energy: -420.385 Base-Backbone interact. energy: -2.030 local terms energy: -432.924436 where: bonds (distance) C4'-P energy: -81.769 bonds (distance) P-C4' energy: -81.194 flat angles C4'-P-C4' energy: -90.545 flat angles P-C4'-P energy: -54.566 tors. eta vs tors. theta energy: -124.852 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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1464.081678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.081678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.649814 (E_RNA) where: Base-Base interactions energy: -1068.425 where: short stacking energy: -424.861 Base-Backbone interact. energy: -1.259 local terms energy: -394.965366 where: bonds (distance) C4'-P energy: -72.717 bonds (distance) P-C4' energy: -76.960 flat angles C4'-P-C4' energy: -80.664 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -116.644 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1372.799902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.799902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.039199 (E_RNA) where: Base-Base interactions energy: -986.567 where: short stacking energy: -404.876 Base-Backbone interact. energy: 0.093 local terms energy: -390.565104 where: bonds (distance) C4'-P energy: -66.853 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -89.803 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -113.383 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1344.753980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.753980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.186631 (E_RNA) where: Base-Base interactions energy: -961.388 where: short stacking energy: -383.931 Base-Backbone interact. energy: 3.844 local terms energy: -389.642794 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -83.708 flat angles C4'-P-C4' energy: -73.937 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -109.376 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1304.788727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.788727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.580385 (E_RNA) where: Base-Base interactions energy: -929.334 where: short stacking energy: -371.710 Base-Backbone interact. energy: -1.398 local terms energy: -375.848780 where: bonds (distance) C4'-P energy: -71.181 bonds (distance) P-C4' energy: -81.652 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -59.696 tors. eta vs tors. theta energy: -99.991 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1284.430210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.430210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.130894 (E_RNA) where: Base-Base interactions energy: -912.395 where: short stacking energy: -380.424 Base-Backbone interact. energy: 0.373 local terms energy: -374.109410 where: bonds (distance) C4'-P energy: -65.773 bonds (distance) P-C4' energy: -72.086 flat angles C4'-P-C4' energy: -84.603 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -114.540 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1242.878032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.878032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.468120 (E_RNA) where: Base-Base interactions energy: -931.778 where: short stacking energy: -357.100 Base-Backbone interact. energy: 2.453 local terms energy: -317.433354 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -84.913 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1149.724948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.724948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.034594 (E_RNA) where: Base-Base interactions energy: -808.651 where: short stacking energy: -311.510 Base-Backbone interact. energy: -1.064 local terms energy: -346.319248 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -81.509 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -85.692 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1599.506258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.506258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.030405 (E_RNA) where: Base-Base interactions energy: -1150.301 where: short stacking energy: -455.959 Base-Backbone interact. energy: -0.413 local terms energy: -454.316765 where: bonds (distance) C4'-P energy: -85.803 bonds (distance) P-C4' energy: -74.745 flat angles C4'-P-C4' energy: -93.249 flat angles P-C4'-P energy: -66.287 tors. eta vs tors. theta energy: -134.233 Dist. restrs. and SS energy: 5.524 (S_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: 137 Temperature: 0.950000 Total energy: -1559.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.339997 (E_RNA) where: Base-Base interactions energy: -1138.061 where: short stacking energy: -452.850 Base-Backbone interact. energy: 4.678 local terms energy: -426.956242 where: bonds (distance) C4'-P energy: -73.004 bonds (distance) P-C4' energy: -86.857 flat angles C4'-P-C4' energy: -87.960 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -128.458 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: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1542.343924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.343924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.994630 (E_RNA) where: Base-Base interactions energy: -1080.960 where: short stacking energy: -446.297 Base-Backbone interact. energy: -4.088 local terms energy: -457.946531 where: bonds (distance) C4'-P energy: -84.280 bonds (distance) P-C4' energy: -77.797 flat angles C4'-P-C4' energy: -95.436 flat angles P-C4'-P energy: -70.742 tors. eta vs tors. theta energy: -129.692 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: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1509.204070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.374974 (E_RNA) where: Base-Base interactions energy: -1076.049 where: short stacking energy: -425.623 Base-Backbone interact. energy: 3.392 local terms energy: -437.717869 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -82.315 flat angles C4'-P-C4' energy: -98.695 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -125.051 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1391.891144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.891144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.519644 (E_RNA) where: Base-Base interactions energy: -989.393 where: short stacking energy: -403.975 Base-Backbone interact. energy: 1.570 local terms energy: -405.696302 where: bonds (distance) C4'-P energy: -67.627 bonds (distance) P-C4' energy: -78.876 flat angles C4'-P-C4' energy: -74.674 flat angles P-C4'-P energy: -66.538 tors. eta vs tors. theta energy: -117.982 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1362.646315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.646315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.854787 (E_RNA) where: Base-Base interactions energy: -965.644 where: short stacking energy: -384.618 Base-Backbone interact. energy: -2.577 local terms energy: -401.634163 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -72.547 flat angles C4'-P-C4' energy: -82.546 flat angles P-C4'-P energy: -60.389 tors. eta vs tors. theta energy: -103.475 Dist. restrs. and SS energy: 7.208 (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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1334.604169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.604169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.618681 (E_RNA) where: Base-Base interactions energy: -952.621 where: short stacking energy: -385.532 Base-Backbone interact. energy: 0.956 local terms energy: -384.954390 where: bonds (distance) C4'-P energy: -76.269 bonds (distance) P-C4' energy: -73.685 flat angles C4'-P-C4' energy: -78.175 flat angles P-C4'-P energy: -55.656 tors. eta vs tors. theta energy: -101.171 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1292.066187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.066187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.326409 (E_RNA) where: Base-Base interactions energy: -912.636 where: short stacking energy: -370.642 Base-Backbone interact. energy: -1.526 local terms energy: -379.164899 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -81.350 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -110.063 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1233.970311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.970311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.455399 (E_RNA) where: Base-Base interactions energy: -908.167 where: short stacking energy: -360.960 Base-Backbone interact. energy: -2.173 local terms energy: -326.115710 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -75.101 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1161.138306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.138306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.705115 (E_RNA) where: Base-Base interactions energy: -838.650 where: short stacking energy: -330.486 Base-Backbone interact. energy: 5.463 local terms energy: -330.518639 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -77.020 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -76.316 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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1572.791808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.791808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.900198 (E_RNA) where: Base-Base interactions energy: -1141.582 where: short stacking energy: -455.127 Base-Backbone interact. energy: -1.732 local terms energy: -435.585846 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -84.936 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: -129.767 Dist. restrs. and SS energy: 6.108 (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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1554.580902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.580902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.431652 (E_RNA) where: Base-Base interactions energy: -1128.573 where: short stacking energy: -455.420 Base-Backbone interact. energy: 0.308 local terms energy: -427.166647 where: bonds (distance) C4'-P energy: -75.779 bonds (distance) P-C4' energy: -70.835 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -60.115 tors. eta vs tors. theta energy: -131.157 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1512.977374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.977374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.963655 (E_RNA) where: Base-Base interactions energy: -1084.917 where: short stacking energy: -434.644 Base-Backbone interact. energy: -1.247 local terms energy: -427.799091 where: bonds (distance) C4'-P energy: -69.957 bonds (distance) P-C4' energy: -80.897 flat angles C4'-P-C4' energy: -93.555 flat angles P-C4'-P energy: -59.617 tors. eta vs tors. theta energy: -123.773 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1504.005584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.005584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.476029 (E_RNA) where: Base-Base interactions energy: -1086.699 where: short stacking energy: -412.232 Base-Backbone interact. energy: -1.044 local terms energy: -416.733568 where: bonds (distance) C4'-P energy: -82.328 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -61.045 tors. eta vs tors. theta energy: -115.833 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1404.475261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.475261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.647403 (E_RNA) where: Base-Base interactions energy: -989.284 where: short stacking energy: -391.542 Base-Backbone interact. energy: -1.250 local terms energy: -415.114005 where: bonds (distance) C4'-P energy: -74.931 bonds (distance) P-C4' energy: -79.379 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -67.835 tors. eta vs tors. theta energy: -109.694 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1363.770998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.770998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.281610 (E_RNA) where: Base-Base interactions energy: -977.850 where: short stacking energy: -398.116 Base-Backbone interact. energy: -3.449 local terms energy: -384.981962 where: bonds (distance) C4'-P energy: -65.973 bonds (distance) P-C4' energy: -79.849 flat angles C4'-P-C4' energy: -77.175 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -113.406 Dist. restrs. and SS energy: 2.511 (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: 138 Temperature: 1.200000 Total energy: -1329.244210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.244210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.385256 (E_RNA) where: Base-Base interactions energy: -956.857 where: short stacking energy: -369.015 Base-Backbone interact. energy: 3.874 local terms energy: -377.401595 where: bonds (distance) C4'-P energy: -71.206 bonds (distance) P-C4' energy: -74.818 flat angles C4'-P-C4' energy: -76.115 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -103.703 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1326.196900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.196900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.859135 (E_RNA) where: Base-Base interactions energy: -966.737 where: short stacking energy: -390.812 Base-Backbone interact. energy: -1.085 local terms energy: -359.036847 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -75.131 flat angles C4'-P-C4' energy: -82.015 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -102.183 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: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1234.009536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.009536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.196068 (E_RNA) where: Base-Base interactions energy: -897.256 where: short stacking energy: -350.808 Base-Backbone interact. energy: -2.081 local terms energy: -340.859138 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -90.924 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1148.346582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.346582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.144612 (E_RNA) where: Base-Base interactions energy: -853.047 where: short stacking energy: -329.892 Base-Backbone interact. energy: 6.324 local terms energy: -308.421971 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -66.564 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -84.579 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1561.563747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.614049 (E_RNA) where: Base-Base interactions energy: -1125.182 where: short stacking energy: -438.537 Base-Backbone interact. energy: -0.481 local terms energy: -442.951226 where: bonds (distance) C4'-P energy: -93.868 bonds (distance) P-C4' energy: -75.568 flat angles C4'-P-C4' energy: -88.108 flat angles P-C4'-P energy: -62.916 tors. eta vs tors. theta energy: -122.492 Dist. restrs. and SS energy: 7.050 (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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1549.770801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.770801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.484214 (E_RNA) where: Base-Base interactions energy: -1104.490 where: short stacking energy: -437.861 Base-Backbone interact. energy: -1.827 local terms energy: -444.167634 where: bonds (distance) C4'-P energy: -79.616 bonds (distance) P-C4' energy: -77.626 flat angles C4'-P-C4' energy: -99.276 flat angles P-C4'-P energy: -59.273 tors. eta vs tors. theta energy: -128.377 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1533.376418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.376418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.465453 (E_RNA) where: Base-Base interactions energy: -1112.108 where: short stacking energy: -441.352 Base-Backbone interact. energy: 2.319 local terms energy: -424.676166 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -73.946 flat angles C4'-P-C4' energy: -93.159 flat angles P-C4'-P energy: -60.525 tors. eta vs tors. theta energy: -121.604 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1500.479145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.479145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.454110 (E_RNA) where: Base-Base interactions energy: -1083.739 where: short stacking energy: -418.668 Base-Backbone interact. energy: -1.487 local terms energy: -416.227744 where: bonds (distance) C4'-P energy: -73.653 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -92.701 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -117.761 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1377.806487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.806487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.728368 (E_RNA) where: Base-Base interactions energy: -994.930 where: short stacking energy: -429.186 Base-Backbone interact. energy: -1.416 local terms energy: -385.381563 where: bonds (distance) C4'-P energy: -67.846 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -88.761 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -118.979 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1349.189275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.189275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.827838 (E_RNA) where: Base-Base interactions energy: -949.411 where: short stacking energy: -382.240 Base-Backbone interact. energy: -2.150 local terms energy: -400.267272 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -81.296 flat angles C4'-P-C4' energy: -82.536 flat angles P-C4'-P energy: -63.218 tors. eta vs tors. theta energy: -111.844 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1316.719314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.719314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.423319 (E_RNA) where: Base-Base interactions energy: -935.361 where: short stacking energy: -389.380 Base-Backbone interact. energy: -1.092 local terms energy: -381.969769 where: bonds (distance) C4'-P energy: -72.035 bonds (distance) P-C4' energy: -75.583 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -111.662 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1299.545472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.545472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.873828 (E_RNA) where: Base-Base interactions energy: -921.329 where: short stacking energy: -379.813 Base-Backbone interact. energy: 0.290 local terms energy: -379.834946 where: bonds (distance) C4'-P energy: -69.976 bonds (distance) P-C4' energy: -79.465 flat angles C4'-P-C4' energy: -74.631 flat angles P-C4'-P energy: -51.974 tors. eta vs tors. theta energy: -103.789 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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1251.497204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.497204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.121806 (E_RNA) where: Base-Base interactions energy: -876.766 where: short stacking energy: -342.919 Base-Backbone interact. energy: -1.800 local terms energy: -376.556083 where: bonds (distance) C4'-P energy: -85.362 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -73.351 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -91.711 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1148.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.982323 (E_RNA) where: Base-Base interactions energy: -852.940 where: short stacking energy: -330.405 Base-Backbone interact. energy: 3.243 local terms energy: -301.285158 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -84.845 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -84.408 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1583.897023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.897023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.043980 (E_RNA) where: Base-Base interactions energy: -1127.907 where: short stacking energy: -445.023 Base-Backbone interact. energy: -0.709 local terms energy: -456.427323 where: bonds (distance) C4'-P energy: -76.925 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -97.820 flat angles P-C4'-P energy: -70.136 tors. eta vs tors. theta energy: -128.794 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1552.936210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.936210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.519055 (E_RNA) where: Base-Base interactions energy: -1117.032 where: short stacking energy: -432.435 Base-Backbone interact. energy: -0.945 local terms energy: -440.541857 where: bonds (distance) C4'-P energy: -78.147 bonds (distance) P-C4' energy: -77.040 flat angles C4'-P-C4' energy: -94.143 flat angles P-C4'-P energy: -64.824 tors. eta vs tors. theta energy: -126.388 Dist. restrs. and SS energy: 5.583 (S_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: 140 Temperature: 1.000000 Total energy: -1533.029181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.029181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.622503 (E_RNA) where: Base-Base interactions energy: -1108.138 where: short stacking energy: -437.613 Base-Backbone interact. energy: -2.104 local terms energy: -423.380056 where: bonds (distance) C4'-P energy: -84.796 bonds (distance) P-C4' energy: -71.894 flat angles C4'-P-C4' energy: -90.970 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -119.486 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: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1466.310389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.310389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.002844 (E_RNA) where: Base-Base interactions energy: -1063.191 where: short stacking energy: -414.974 Base-Backbone interact. energy: -1.149 local terms energy: -402.662068 where: bonds (distance) C4'-P energy: -80.974 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -96.946 flat angles P-C4'-P energy: -54.413 tors. eta vs tors. theta energy: -108.832 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1361.450485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.450485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.420099 (E_RNA) where: Base-Base interactions energy: -981.553 where: short stacking energy: -389.279 Base-Backbone interact. energy: -0.163 local terms energy: -382.703957 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -69.525 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -63.412 tors. eta vs tors. theta energy: -108.616 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1322.987410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.987410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.172531 (E_RNA) where: Base-Base interactions energy: -960.264 where: short stacking energy: -390.764 Base-Backbone interact. energy: -0.135 local terms energy: -368.773433 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -74.691 flat angles C4'-P-C4' energy: -73.541 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -107.884 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1330.316053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.316053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.531074 (E_RNA) where: Base-Base interactions energy: -940.597 where: short stacking energy: -370.802 Base-Backbone interact. energy: -2.018 local terms energy: -389.916728 where: bonds (distance) C4'-P energy: -81.330 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -82.379 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -116.443 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1308.231108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.231108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.190691 (E_RNA) where: Base-Base interactions energy: -910.906 where: short stacking energy: -371.780 Base-Backbone interact. energy: -1.121 local terms energy: -399.163623 where: bonds (distance) C4'-P energy: -71.031 bonds (distance) P-C4' energy: -76.024 flat angles C4'-P-C4' energy: -84.876 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -114.217 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1267.528225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.528225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.913618 (E_RNA) where: Base-Base interactions energy: -918.930 where: short stacking energy: -362.936 Base-Backbone interact. energy: -1.492 local terms energy: -351.491969 where: bonds (distance) C4'-P energy: -62.910 bonds (distance) P-C4' energy: -68.756 flat angles C4'-P-C4' energy: -77.478 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -92.565 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1148.563942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.563942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.042016 (E_RNA) where: Base-Base interactions energy: -833.356 where: short stacking energy: -328.970 Base-Backbone interact. energy: 7.472 local terms energy: -331.158191 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -70.215 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1569.182795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.182795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.267821 (E_RNA) where: Base-Base interactions energy: -1117.791 where: short stacking energy: -449.993 Base-Backbone interact. energy: -1.654 local terms energy: -450.823147 where: bonds (distance) C4'-P energy: -88.993 bonds (distance) P-C4' energy: -79.733 flat angles C4'-P-C4' energy: -95.624 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -130.539 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1570.380094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.380094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.856794 (E_RNA) where: Base-Base interactions energy: -1133.635 where: short stacking energy: -451.935 Base-Backbone interact. energy: 0.343 local terms energy: -438.564520 where: bonds (distance) C4'-P energy: -77.313 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -102.136 flat angles P-C4'-P energy: -64.332 tors. eta vs tors. theta energy: -124.385 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1551.613130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.613130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.450759 (E_RNA) where: Base-Base interactions energy: -1102.546 where: short stacking energy: -443.244 Base-Backbone interact. energy: -3.925 local terms energy: -452.979911 where: bonds (distance) C4'-P energy: -76.631 bonds (distance) P-C4' energy: -83.473 flat angles C4'-P-C4' energy: -93.617 flat angles P-C4'-P energy: -69.012 tors. eta vs tors. theta energy: -130.247 Dist. restrs. and SS energy: 7.838 (S_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: 141 Temperature: 1.050000 Total energy: -1484.580201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.580201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.518111 (E_RNA) where: Base-Base interactions energy: -1073.829 where: short stacking energy: -416.160 Base-Backbone interact. energy: -1.058 local terms energy: -411.631253 where: bonds (distance) C4'-P energy: -69.180 bonds (distance) P-C4' energy: -85.326 flat angles C4'-P-C4' energy: -93.076 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -114.263 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1375.237961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.237961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.929886 (E_RNA) where: Base-Base interactions energy: -976.218 where: short stacking energy: -414.670 Base-Backbone interact. energy: 3.090 local terms energy: -406.802564 where: bonds (distance) C4'-P energy: -79.273 bonds (distance) P-C4' energy: -81.931 flat angles C4'-P-C4' energy: -81.398 flat angles P-C4'-P energy: -56.905 tors. eta vs tors. theta energy: -107.295 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1345.791662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.791662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.920444 (E_RNA) where: Base-Base interactions energy: -949.878 where: short stacking energy: -381.834 Base-Backbone interact. energy: -0.427 local terms energy: -398.615134 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -68.562 flat angles C4'-P-C4' energy: -86.040 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -113.202 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1283.842796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.842796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.332655 (E_RNA) where: Base-Base interactions energy: -920.064 where: short stacking energy: -364.186 Base-Backbone interact. energy: 2.196 local terms energy: -370.464796 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -79.333 flat angles C4'-P-C4' energy: -86.945 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -101.921 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1306.402636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.402636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.417971 (E_RNA) where: Base-Base interactions energy: -915.064 where: short stacking energy: -373.961 Base-Backbone interact. energy: 0.061 local terms energy: -393.414964 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -77.054 flat angles C4'-P-C4' energy: -82.533 flat angles P-C4'-P energy: -60.841 tors. eta vs tors. theta energy: -112.496 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1244.629928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.629928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.346405 (E_RNA) where: Base-Base interactions energy: -907.064 where: short stacking energy: -365.261 Base-Backbone interact. energy: 1.789 local terms energy: -348.071353 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -68.988 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -106.773 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1135.559293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.559293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.268677 (E_RNA) where: Base-Base interactions energy: -826.129 where: short stacking energy: -323.578 Base-Backbone interact. energy: -1.523 local terms energy: -317.616490 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -73.100 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -76.025 Dist. restrs. and SS energy: 9.709 (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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1580.610426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.610426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.142815 (E_RNA) where: Base-Base interactions energy: -1124.714 where: short stacking energy: -438.622 Base-Backbone interact. energy: -1.216 local terms energy: -455.213272 where: bonds (distance) C4'-P energy: -88.987 bonds (distance) P-C4' energy: -86.137 flat angles C4'-P-C4' energy: -90.639 flat angles P-C4'-P energy: -64.553 tors. eta vs tors. theta energy: -124.898 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: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1557.191295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.191295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.592032 (E_RNA) where: Base-Base interactions energy: -1115.641 where: short stacking energy: -456.243 Base-Backbone interact. energy: -0.739 local terms energy: -441.212301 where: bonds (distance) C4'-P energy: -68.612 bonds (distance) P-C4' energy: -85.741 flat angles C4'-P-C4' energy: -98.516 flat angles P-C4'-P energy: -54.282 tors. eta vs tors. theta energy: -134.061 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1518.298254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.298254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.053998 (E_RNA) where: Base-Base interactions energy: -1100.491 where: short stacking energy: -449.869 Base-Backbone interact. energy: -0.989 local terms energy: -426.574286 where: bonds (distance) C4'-P energy: -87.564 bonds (distance) P-C4' energy: -78.425 flat angles C4'-P-C4' energy: -84.180 flat angles P-C4'-P energy: -52.422 tors. eta vs tors. theta energy: -123.982 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1482.887490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.887490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.727449 (E_RNA) where: Base-Base interactions energy: -1085.507 where: short stacking energy: -427.602 Base-Backbone interact. energy: -0.356 local terms energy: -397.864744 where: bonds (distance) C4'-P energy: -71.560 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -123.351 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1392.661341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.661341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.033623 (E_RNA) where: Base-Base interactions energy: -994.940 where: short stacking energy: -397.736 Base-Backbone interact. energy: -1.420 local terms energy: -399.673665 where: bonds (distance) C4'-P energy: -69.294 bonds (distance) P-C4' energy: -77.069 flat angles C4'-P-C4' energy: -83.121 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -107.919 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1352.183874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.183874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.527720 (E_RNA) where: Base-Base interactions energy: -967.699 where: short stacking energy: -391.571 Base-Backbone interact. energy: -1.494 local terms energy: -387.334726 where: bonds (distance) C4'-P energy: -65.796 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -91.691 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -104.900 Dist. restrs. and SS energy: 4.344 (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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1344.416771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.416771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.758558 (E_RNA) where: Base-Base interactions energy: -937.147 where: short stacking energy: -379.657 Base-Backbone interact. energy: -0.641 local terms energy: -408.970263 where: bonds (distance) C4'-P energy: -79.870 bonds (distance) P-C4' energy: -77.265 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -105.953 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1293.073886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.073886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.520537 (E_RNA) where: Base-Base interactions energy: -931.562 where: short stacking energy: -377.289 Base-Backbone interact. energy: -1.864 local terms energy: -363.094626 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -68.466 flat angles C4'-P-C4' energy: -76.378 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -104.399 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1252.717544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.717544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.902289 (E_RNA) where: Base-Base interactions energy: -883.021 where: short stacking energy: -356.580 Base-Backbone interact. energy: -3.373 local terms energy: -373.507603 where: bonds (distance) C4'-P energy: -67.153 bonds (distance) P-C4' energy: -73.844 flat angles C4'-P-C4' energy: -82.617 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: 7.185 (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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1094.627369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.627369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.388538 (E_RNA) where: Base-Base interactions energy: -779.260 where: short stacking energy: -307.769 Base-Backbone interact. energy: 1.300 local terms energy: -337.428480 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -78.194 Dist. restrs. and SS energy: 20.761 (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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1590.362561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.362561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.999501 (E_RNA) where: Base-Base interactions energy: -1139.369 where: short stacking energy: -454.186 Base-Backbone interact. energy: -0.157 local terms energy: -452.473108 where: bonds (distance) C4'-P energy: -76.409 bonds (distance) P-C4' energy: -79.136 flat angles C4'-P-C4' energy: -102.827 flat angles P-C4'-P energy: -61.357 tors. eta vs tors. theta energy: -132.744 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: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1544.250017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.250017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.311425 (E_RNA) where: Base-Base interactions energy: -1090.688 where: short stacking energy: -440.077 Base-Backbone interact. energy: -1.437 local terms energy: -453.186594 where: bonds (distance) C4'-P energy: -83.916 bonds (distance) P-C4' energy: -83.621 flat angles C4'-P-C4' energy: -95.010 flat angles P-C4'-P energy: -60.712 tors. eta vs tors. theta energy: -129.928 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1556.403240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.403240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.460524 (E_RNA) where: Base-Base interactions energy: -1133.506 where: short stacking energy: -443.010 Base-Backbone interact. energy: 0.240 local terms energy: -429.194738 where: bonds (distance) C4'-P energy: -85.948 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -89.376 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: -123.752 Dist. restrs. and SS energy: 6.057 (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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1483.290061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.290061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.664167 (E_RNA) where: Base-Base interactions energy: -1091.903 where: short stacking energy: -417.980 Base-Backbone interact. energy: -1.711 local terms energy: -390.050202 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -88.349 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -114.457 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1371.040801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.040801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.382638 (E_RNA) where: Base-Base interactions energy: -979.867 where: short stacking energy: -396.155 Base-Backbone interact. energy: -0.318 local terms energy: -394.197660 where: bonds (distance) C4'-P energy: -75.133 bonds (distance) P-C4' energy: -74.899 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -60.573 tors. eta vs tors. theta energy: -103.511 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1360.551919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.551919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.343342 (E_RNA) where: Base-Base interactions energy: -965.722 where: short stacking energy: -397.144 Base-Backbone interact. energy: 3.049 local terms energy: -400.670599 where: bonds (distance) C4'-P energy: -68.421 bonds (distance) P-C4' energy: -79.868 flat angles C4'-P-C4' energy: -84.495 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -109.417 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1333.436939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.436939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.848741 (E_RNA) where: Base-Base interactions energy: -950.257 where: short stacking energy: -377.038 Base-Backbone interact. energy: -0.237 local terms energy: -384.354058 where: bonds (distance) C4'-P energy: -66.925 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -56.884 tors. eta vs tors. theta energy: -115.653 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1296.410951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.410951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.886149 (E_RNA) where: Base-Base interactions energy: -927.236 where: short stacking energy: -372.587 Base-Backbone interact. energy: 0.224 local terms energy: -371.873736 where: bonds (distance) C4'-P energy: -72.937 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -85.594 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -105.220 Dist. restrs. and SS energy: 2.475 (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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1252.928788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.928788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.139569 (E_RNA) where: Base-Base interactions energy: -914.771 where: short stacking energy: -380.053 Base-Backbone interact. energy: -1.408 local terms energy: -341.914901 where: bonds (distance) C4'-P energy: -71.117 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -81.469 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -99.008 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1112.919243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.919243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.467031 (E_RNA) where: Base-Base interactions energy: -805.444 where: short stacking energy: -312.101 Base-Backbone interact. energy: -2.157 local terms energy: -317.865683 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -77.729 Dist. restrs. and SS energy: 12.548 (S_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: 144 Temperature: 0.900000 Total energy: -1582.567750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.567750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.931175 (E_RNA) where: Base-Base interactions energy: -1115.530 where: short stacking energy: -451.879 Base-Backbone interact. energy: -0.557 local terms energy: -467.843990 where: bonds (distance) C4'-P energy: -84.476 bonds (distance) P-C4' energy: -90.977 flat angles C4'-P-C4' energy: -97.271 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -134.070 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1565.955531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.955531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.544121 (E_RNA) where: Base-Base interactions energy: -1121.806 where: short stacking energy: -452.460 Base-Backbone interact. energy: 0.631 local terms energy: -445.369720 where: bonds (distance) C4'-P energy: -72.003 bonds (distance) P-C4' energy: -87.109 flat angles C4'-P-C4' energy: -91.140 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -135.204 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1526.337337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.337337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.003134 (E_RNA) where: Base-Base interactions energy: -1106.030 where: short stacking energy: -433.122 Base-Backbone interact. energy: -2.351 local terms energy: -424.622045 where: bonds (distance) C4'-P energy: -65.896 bonds (distance) P-C4' energy: -83.418 flat angles C4'-P-C4' energy: -91.972 flat angles P-C4'-P energy: -65.693 tors. eta vs tors. theta energy: -117.642 Dist. restrs. and SS energy: 6.666 (S_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: 144 Temperature: 1.050000 Total energy: -1469.457710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.457710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.344085 (E_RNA) where: Base-Base interactions energy: -1054.167 where: short stacking energy: -406.057 Base-Backbone interact. energy: 2.064 local terms energy: -418.240695 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -82.977 flat angles C4'-P-C4' energy: -88.745 flat angles P-C4'-P energy: -64.941 tors. eta vs tors. theta energy: -117.424 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1368.336206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.336206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.261672 (E_RNA) where: Base-Base interactions energy: -980.065 where: short stacking energy: -397.538 Base-Backbone interact. energy: -2.582 local terms energy: -388.738373 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -74.302 flat angles C4'-P-C4' energy: -85.487 flat angles P-C4'-P energy: -57.698 tors. eta vs tors. theta energy: -110.579 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1356.787837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.787837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.278966 (E_RNA) where: Base-Base interactions energy: -977.757 where: short stacking energy: -386.463 Base-Backbone interact. energy: -0.461 local terms energy: -380.060489 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -72.319 flat angles C4'-P-C4' energy: -91.988 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -104.668 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1334.667194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.667194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.986938 (E_RNA) where: Base-Base interactions energy: -961.103 where: short stacking energy: -387.947 Base-Backbone interact. energy: -0.078 local terms energy: -374.806623 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -69.538 flat angles C4'-P-C4' energy: -82.446 flat angles P-C4'-P energy: -50.028 tors. eta vs tors. theta energy: -110.965 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1265.898927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.898927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.976072 (E_RNA) where: Base-Base interactions energy: -918.478 where: short stacking energy: -374.577 Base-Backbone interact. energy: 3.892 local terms energy: -354.389589 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -84.383 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -112.110 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1266.466997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.466997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.901387 (E_RNA) where: Base-Base interactions energy: -920.283 where: short stacking energy: -368.704 Base-Backbone interact. energy: -0.812 local terms energy: -354.805969 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -78.608 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -100.824 Dist. restrs. and SS energy: 9.434 (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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1122.743135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.743135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.200188 (E_RNA) where: Base-Base interactions energy: -797.341 where: short stacking energy: -320.328 Base-Backbone interact. energy: 2.531 local terms energy: -338.390184 where: bonds (distance) C4'-P energy: -70.799 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -89.322 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1584.559114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.559114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.243793 (E_RNA) where: Base-Base interactions energy: -1131.998 where: short stacking energy: -443.014 Base-Backbone interact. energy: -1.767 local terms energy: -451.478172 where: bonds (distance) C4'-P energy: -78.428 bonds (distance) P-C4' energy: -80.739 flat angles C4'-P-C4' energy: -98.837 flat angles P-C4'-P energy: -61.597 tors. eta vs tors. theta energy: -131.878 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: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1559.707859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.707859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.659834 (E_RNA) where: Base-Base interactions energy: -1111.243 where: short stacking energy: -444.476 Base-Backbone interact. energy: -0.462 local terms energy: -448.954934 where: bonds (distance) C4'-P energy: -74.685 bonds (distance) P-C4' energy: -89.974 flat angles C4'-P-C4' energy: -95.171 flat angles P-C4'-P energy: -60.938 tors. eta vs tors. theta energy: -128.187 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1534.240453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.240453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.026351 (E_RNA) where: Base-Base interactions energy: -1111.817 where: short stacking energy: -449.156 Base-Backbone interact. energy: -0.487 local terms energy: -431.923116 where: bonds (distance) C4'-P energy: -76.670 bonds (distance) P-C4' energy: -78.356 flat angles C4'-P-C4' energy: -94.420 flat angles P-C4'-P energy: -59.219 tors. eta vs tors. theta energy: -123.258 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1410.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.954943 (E_RNA) where: Base-Base interactions energy: -1007.119 where: short stacking energy: -418.672 Base-Backbone interact. energy: -2.099 local terms energy: -406.744698 where: bonds (distance) C4'-P energy: -77.420 bonds (distance) P-C4' energy: -76.626 flat angles C4'-P-C4' energy: -91.824 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -114.410 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1461.950093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.950093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.842567 (E_RNA) where: Base-Base interactions energy: -1071.999 where: short stacking energy: -422.442 Base-Backbone interact. energy: -1.329 local terms energy: -389.514009 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -92.263 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -113.171 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1347.899323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.899323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.793469 (E_RNA) where: Base-Base interactions energy: -996.450 where: short stacking energy: -400.492 Base-Backbone interact. energy: 2.934 local terms energy: -355.276868 where: bonds (distance) C4'-P energy: -65.378 bonds (distance) P-C4' energy: -66.073 flat angles C4'-P-C4' energy: -87.159 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -103.776 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: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1316.792469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.792469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.010818 (E_RNA) where: Base-Base interactions energy: -923.575 where: short stacking energy: -363.864 Base-Backbone interact. energy: -0.359 local terms energy: -398.076762 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -75.096 flat angles C4'-P-C4' energy: -81.424 flat angles P-C4'-P energy: -65.187 tors. eta vs tors. theta energy: -105.652 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1270.125545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.125545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.552618 (E_RNA) where: Base-Base interactions energy: -918.493 where: short stacking energy: -362.461 Base-Backbone interact. energy: 1.379 local terms energy: -356.438303 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -98.167 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1230.684742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.684742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.423391 (E_RNA) where: Base-Base interactions energy: -876.199 where: short stacking energy: -342.273 Base-Backbone interact. energy: 0.670 local terms energy: -359.894052 where: bonds (distance) C4'-P energy: -71.557 bonds (distance) P-C4' energy: -81.175 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -83.996 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1145.188333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.188333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.919050 (E_RNA) where: Base-Base interactions energy: -795.033 where: short stacking energy: -314.404 Base-Backbone interact. energy: -0.778 local terms energy: -361.108554 where: bonds (distance) C4'-P energy: -77.276 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -91.491 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: 11.731 (S_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: 146 Temperature: 0.900000 Total energy: -1587.381572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.381572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.268971 (E_RNA) where: Base-Base interactions energy: -1157.306 where: short stacking energy: -458.885 Base-Backbone interact. energy: -1.685 local terms energy: -429.278045 where: bonds (distance) C4'-P energy: -75.607 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -92.770 flat angles P-C4'-P energy: -63.820 tors. eta vs tors. theta energy: -124.524 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: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1579.746905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.746905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.374693 (E_RNA) where: Base-Base interactions energy: -1129.572 where: short stacking energy: -464.644 Base-Backbone interact. energy: -0.841 local terms energy: -449.962199 where: bonds (distance) C4'-P energy: -77.687 bonds (distance) P-C4' energy: -78.253 flat angles C4'-P-C4' energy: -90.656 flat angles P-C4'-P energy: -65.221 tors. eta vs tors. theta energy: -138.146 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1531.172222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.172222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.458399 (E_RNA) where: Base-Base interactions energy: -1109.832 where: short stacking energy: -445.747 Base-Backbone interact. energy: -1.659 local terms energy: -424.967033 where: bonds (distance) C4'-P energy: -75.327 bonds (distance) P-C4' energy: -90.487 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -60.740 tors. eta vs tors. theta energy: -114.732 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1428.298465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.298465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.212244 (E_RNA) where: Base-Base interactions energy: -1033.876 where: short stacking energy: -436.303 Base-Backbone interact. energy: -1.601 local terms energy: -394.735076 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -72.160 flat angles C4'-P-C4' energy: -84.457 flat angles P-C4'-P energy: -59.718 tors. eta vs tors. theta energy: -117.373 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1469.333904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.333904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.360452 (E_RNA) where: Base-Base interactions energy: -1080.483 where: short stacking energy: -426.600 Base-Backbone interact. energy: 2.390 local terms energy: -392.267354 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -73.198 flat angles C4'-P-C4' energy: -85.367 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -123.519 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1377.329585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.329585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.232398 (E_RNA) where: Base-Base interactions energy: -989.039 where: short stacking energy: -397.383 Base-Backbone interact. energy: -0.498 local terms energy: -388.695107 where: bonds (distance) C4'-P energy: -71.553 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -116.390 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1320.761598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.761598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.872773 (E_RNA) where: Base-Base interactions energy: -952.355 where: short stacking energy: -387.077 Base-Backbone interact. energy: -2.144 local terms energy: -368.373854 where: bonds (distance) C4'-P energy: -69.294 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -103.921 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1281.497916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.497916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.073061 (E_RNA) where: Base-Base interactions energy: -924.847 where: short stacking energy: -361.812 Base-Backbone interact. energy: 0.454 local terms energy: -360.679753 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -68.364 flat angles C4'-P-C4' energy: -80.039 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -99.405 Dist. restrs. and SS energy: 3.575 (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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1230.527300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.527300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.384509 (E_RNA) where: Base-Base interactions energy: -899.549 where: short stacking energy: -350.121 Base-Backbone interact. energy: 4.627 local terms energy: -341.461900 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -74.223 flat angles C4'-P-C4' energy: -73.093 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -88.310 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1131.232278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.232278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.650847 (E_RNA) where: Base-Base interactions energy: -794.042 where: short stacking energy: -318.446 Base-Backbone interact. energy: -2.436 local terms energy: -349.172117 where: bonds (distance) C4'-P energy: -66.233 bonds (distance) P-C4' energy: -85.632 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -83.528 Dist. restrs. and SS energy: 14.419 (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: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1587.146909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.146909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.775240 (E_RNA) where: Base-Base interactions energy: -1136.389 where: short stacking energy: -442.429 Base-Backbone interact. energy: -0.173 local terms energy: -451.213708 where: bonds (distance) C4'-P energy: -88.584 bonds (distance) P-C4' energy: -82.341 flat angles C4'-P-C4' energy: -93.299 flat angles P-C4'-P energy: -64.261 tors. eta vs tors. theta energy: -122.728 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1538.190446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.190446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.471253 (E_RNA) where: Base-Base interactions energy: -1105.286 where: short stacking energy: -448.562 Base-Backbone interact. energy: -0.275 local terms energy: -433.910041 where: bonds (distance) C4'-P energy: -77.626 bonds (distance) P-C4' energy: -83.485 flat angles C4'-P-C4' energy: -100.587 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -123.799 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1504.549867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.549867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.986079 (E_RNA) where: Base-Base interactions energy: -1099.896 where: short stacking energy: -432.764 Base-Backbone interact. energy: -0.258 local terms energy: -414.831549 where: bonds (distance) C4'-P energy: -77.504 bonds (distance) P-C4' energy: -79.965 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -57.607 tors. eta vs tors. theta energy: -115.692 Dist. restrs. and SS energy: 10.436 (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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1477.189681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.189681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.006414 (E_RNA) where: Base-Base interactions energy: -1067.524 where: short stacking energy: -429.561 Base-Backbone interact. energy: -2.173 local terms energy: -411.309304 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -77.545 flat angles C4'-P-C4' energy: -93.210 flat angles P-C4'-P energy: -59.939 tors. eta vs tors. theta energy: -116.170 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1376.264256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.264256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.268906 (E_RNA) where: Base-Base interactions energy: -984.396 where: short stacking energy: -404.118 Base-Backbone interact. energy: -0.549 local terms energy: -395.323677 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -75.820 flat angles C4'-P-C4' energy: -82.927 flat angles P-C4'-P energy: -57.897 tors. eta vs tors. theta energy: -110.076 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1355.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.268572 (E_RNA) where: Base-Base interactions energy: -966.908 where: short stacking energy: -395.839 Base-Backbone interact. energy: -1.072 local terms energy: -391.289417 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -59.236 tors. eta vs tors. theta energy: -111.587 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1331.985696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.985696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.295086 (E_RNA) where: Base-Base interactions energy: -950.024 where: short stacking energy: -379.182 Base-Backbone interact. energy: -1.326 local terms energy: -381.945294 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -68.539 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -108.832 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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1280.956191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.956191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.026291 (E_RNA) where: Base-Base interactions energy: -916.549 where: short stacking energy: -362.080 Base-Backbone interact. energy: 0.127 local terms energy: -371.604014 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -79.449 flat angles C4'-P-C4' energy: -82.435 flat angles P-C4'-P energy: -57.854 tors. eta vs tors. theta energy: -91.206 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1229.559751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.559751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.942244 (E_RNA) where: Base-Base interactions energy: -889.541 where: short stacking energy: -351.747 Base-Backbone interact. energy: -0.468 local terms energy: -345.363530 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -109.075 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1081.775332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.775332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.837943 (E_RNA) where: Base-Base interactions energy: -791.894 where: short stacking energy: -299.439 Base-Backbone interact. energy: 0.686 local terms energy: -305.629946 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -83.106 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: 15.063 (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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1589.049399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.049399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.230339 (E_RNA) where: Base-Base interactions energy: -1136.185 where: short stacking energy: -440.759 Base-Backbone interact. energy: -0.576 local terms energy: -453.468906 where: bonds (distance) C4'-P energy: -82.003 bonds (distance) P-C4' energy: -83.342 flat angles C4'-P-C4' energy: -100.237 flat angles P-C4'-P energy: -67.957 tors. eta vs tors. theta energy: -119.930 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1563.572842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.572842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.511014 (E_RNA) where: Base-Base interactions energy: -1112.338 where: short stacking energy: -443.995 Base-Backbone interact. energy: -1.972 local terms energy: -450.200957 where: bonds (distance) C4'-P energy: -76.327 bonds (distance) P-C4' energy: -85.086 flat angles C4'-P-C4' energy: -94.358 flat angles P-C4'-P energy: -68.122 tors. eta vs tors. theta energy: -126.307 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1516.998424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.998424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.102573 (E_RNA) where: Base-Base interactions energy: -1121.066 where: short stacking energy: -441.470 Base-Backbone interact. energy: -0.523 local terms energy: -403.513911 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -81.729 flat angles C4'-P-C4' energy: -90.332 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -116.345 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1489.179689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.179689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.279135 (E_RNA) where: Base-Base interactions energy: -1086.041 where: short stacking energy: -424.991 Base-Backbone interact. energy: -2.070 local terms energy: -403.167406 where: bonds (distance) C4'-P energy: -71.703 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -86.815 flat angles P-C4'-P energy: -59.057 tors. eta vs tors. theta energy: -120.214 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1356.191772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.191772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.216064 (E_RNA) where: Base-Base interactions energy: -971.227 where: short stacking energy: -401.019 Base-Backbone interact. energy: -0.267 local terms energy: -389.722600 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -72.538 flat angles C4'-P-C4' energy: -89.026 flat angles P-C4'-P energy: -54.067 tors. eta vs tors. theta energy: -104.376 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1361.854704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.854704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.233221 (E_RNA) where: Base-Base interactions energy: -980.380 where: short stacking energy: -395.892 Base-Backbone interact. energy: -0.813 local terms energy: -381.039930 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -59.501 tors. eta vs tors. theta energy: -105.070 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1293.747727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.747727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.874632 (E_RNA) where: Base-Base interactions energy: -940.151 where: short stacking energy: -369.331 Base-Backbone interact. energy: 2.024 local terms energy: -357.747227 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -73.047 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -104.651 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1326.077326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.077326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.638659 (E_RNA) where: Base-Base interactions energy: -969.948 where: short stacking energy: -384.209 Base-Backbone interact. energy: 0.373 local terms energy: -358.062838 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -64.169 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -104.146 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1227.842084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.842084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.266140 (E_RNA) where: Base-Base interactions energy: -894.301 where: short stacking energy: -335.474 Base-Backbone interact. energy: -0.512 local terms energy: -339.744876 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -68.945 flat angles C4'-P-C4' energy: -78.951 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -99.674 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1134.883173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.883173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.298830 (E_RNA) where: Base-Base interactions energy: -811.388 where: short stacking energy: -317.068 Base-Backbone interact. energy: -1.430 local terms energy: -328.480546 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -80.493 Dist. restrs. and SS energy: 6.416 (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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1573.871705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.871705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.256410 (E_RNA) where: Base-Base interactions energy: -1140.069 where: short stacking energy: -445.736 Base-Backbone interact. energy: -1.014 local terms energy: -433.174309 where: bonds (distance) C4'-P energy: -75.658 bonds (distance) P-C4' energy: -86.018 flat angles C4'-P-C4' energy: -92.605 flat angles P-C4'-P energy: -62.402 tors. eta vs tors. theta energy: -116.492 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1494.064215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.064215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.553954 (E_RNA) where: Base-Base interactions energy: -1060.728 where: short stacking energy: -413.108 Base-Backbone interact. energy: -1.068 local terms energy: -436.758139 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -90.739 flat angles C4'-P-C4' energy: -96.968 flat angles P-C4'-P energy: -63.415 tors. eta vs tors. theta energy: -113.732 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1527.922089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.922089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.656796 (E_RNA) where: Base-Base interactions energy: -1095.323 where: short stacking energy: -445.900 Base-Backbone interact. energy: -0.101 local terms energy: -433.232744 where: bonds (distance) C4'-P energy: -83.015 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -92.422 flat angles P-C4'-P energy: -64.072 tors. eta vs tors. theta energy: -128.366 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1482.663001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.663001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.155157 (E_RNA) where: Base-Base interactions energy: -1063.164 where: short stacking energy: -423.326 Base-Backbone interact. energy: 0.129 local terms energy: -421.120653 where: bonds (distance) C4'-P energy: -76.999 bonds (distance) P-C4' energy: -75.864 flat angles C4'-P-C4' energy: -97.962 flat angles P-C4'-P energy: -52.444 tors. eta vs tors. theta energy: -117.852 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1363.746084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.746084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.477452 (E_RNA) where: Base-Base interactions energy: -974.123 where: short stacking energy: -391.455 Base-Backbone interact. energy: -0.684 local terms energy: -392.670946 where: bonds (distance) C4'-P energy: -63.570 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -87.873 flat angles P-C4'-P energy: -63.011 tors. eta vs tors. theta energy: -109.075 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1374.066483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.066483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.808861 (E_RNA) where: Base-Base interactions energy: -1012.051 where: short stacking energy: -391.482 Base-Backbone interact. energy: 1.426 local terms energy: -364.183879 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -61.194 tors. eta vs tors. theta energy: -104.657 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1308.235386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.235386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.281816 (E_RNA) where: Base-Base interactions energy: -933.762 where: short stacking energy: -370.292 Base-Backbone interact. energy: -2.071 local terms energy: -376.449401 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -75.660 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -106.020 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1275.102522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.102522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.085519 (E_RNA) where: Base-Base interactions energy: -916.578 where: short stacking energy: -360.653 Base-Backbone interact. energy: -0.689 local terms energy: -360.818750 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -82.803 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -98.433 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1252.418088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.418088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.495455 (E_RNA) where: Base-Base interactions energy: -903.845 where: short stacking energy: -363.092 Base-Backbone interact. energy: 7.996 local terms energy: -359.646149 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -80.188 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -108.465 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1151.009513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.009513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.603586 (E_RNA) where: Base-Base interactions energy: -816.959 where: short stacking energy: -316.224 Base-Backbone interact. energy: 1.336 local terms energy: -341.980454 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -76.015 Dist. restrs. and SS energy: 6.594 (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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1589.185244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.185244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.973204 (E_RNA) where: Base-Base interactions energy: -1152.372 where: short stacking energy: -441.858 Base-Backbone interact. energy: -0.756 local terms energy: -436.845374 where: bonds (distance) C4'-P energy: -86.344 bonds (distance) P-C4' energy: -71.084 flat angles C4'-P-C4' energy: -95.382 flat angles P-C4'-P energy: -60.029 tors. eta vs tors. theta energy: -124.007 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1529.996492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.996492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.347265 (E_RNA) where: Base-Base interactions energy: -1118.288 where: short stacking energy: -439.301 Base-Backbone interact. energy: -2.333 local terms energy: -417.726712 where: bonds (distance) C4'-P energy: -72.366 bonds (distance) P-C4' energy: -89.926 flat angles C4'-P-C4' energy: -88.051 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -123.539 Dist. restrs. and SS energy: 8.351 (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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1527.966174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.966174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.839611 (E_RNA) where: Base-Base interactions energy: -1114.565 where: short stacking energy: -443.840 Base-Backbone interact. energy: 1.205 local terms energy: -415.480225 where: bonds (distance) C4'-P energy: -75.806 bonds (distance) P-C4' energy: -76.011 flat angles C4'-P-C4' energy: -85.039 flat angles P-C4'-P energy: -54.044 tors. eta vs tors. theta energy: -124.580 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: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1475.341567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.341567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.137043 (E_RNA) where: Base-Base interactions energy: -1071.534 where: short stacking energy: -431.810 Base-Backbone interact. energy: -0.146 local terms energy: -405.456765 where: bonds (distance) C4'-P energy: -75.121 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -90.592 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -119.127 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1353.759593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.759593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.009919 (E_RNA) where: Base-Base interactions energy: -974.018 where: short stacking energy: -397.260 Base-Backbone interact. energy: 0.653 local terms energy: -383.891381 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -62.074 tors. eta vs tors. theta energy: -106.161 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1325.394645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.185555 (E_RNA) where: Base-Base interactions energy: -954.831 where: short stacking energy: -393.003 Base-Backbone interact. energy: 1.257 local terms energy: -375.611288 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -107.412 Dist. restrs. and SS energy: 3.791 (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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1324.826546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.826546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.493176 (E_RNA) where: Base-Base interactions energy: -957.822 where: short stacking energy: -382.200 Base-Backbone interact. energy: 0.142 local terms energy: -369.813810 where: bonds (distance) C4'-P energy: -62.897 bonds (distance) P-C4' energy: -79.551 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -101.821 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1281.112612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.112612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.793147 (E_RNA) where: Base-Base interactions energy: -905.444 where: short stacking energy: -361.860 Base-Backbone interact. energy: -0.445 local terms energy: -377.903677 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -71.330 flat angles C4'-P-C4' energy: -85.580 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -105.837 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1269.565805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.565805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.647892 (E_RNA) where: Base-Base interactions energy: -915.324 where: short stacking energy: -355.812 Base-Backbone interact. energy: 0.458 local terms energy: -358.782550 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -70.490 flat angles C4'-P-C4' energy: -77.761 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -101.833 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1162.830063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.830063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.694448 (E_RNA) where: Base-Base interactions energy: -873.174 where: short stacking energy: -349.120 Base-Backbone interact. energy: -0.832 local terms energy: -296.688569 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -90.386 Dist. restrs. and SS energy: 7.864 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1611.072711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.072711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.612169 (E_RNA) where: Base-Base interactions energy: -1163.539 where: short stacking energy: -460.221 Base-Backbone interact. energy: -0.683 local terms energy: -447.389551 where: bonds (distance) C4'-P energy: -88.645 bonds (distance) P-C4' energy: -79.574 flat angles C4'-P-C4' energy: -91.776 flat angles P-C4'-P energy: -59.978 tors. eta vs tors. theta energy: -127.418 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1519.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.484540 (E_RNA) where: Base-Base interactions energy: -1098.905 where: short stacking energy: -428.452 Base-Backbone interact. energy: -2.007 local terms energy: -427.572848 where: bonds (distance) C4'-P energy: -74.108 bonds (distance) P-C4' energy: -82.159 flat angles C4'-P-C4' energy: -92.310 flat angles P-C4'-P energy: -58.867 tors. eta vs tors. theta energy: -120.129 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1508.716600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.716600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.232551 (E_RNA) where: Base-Base interactions energy: -1082.891 where: short stacking energy: -429.006 Base-Backbone interact. energy: -0.801 local terms energy: -425.541022 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -79.523 flat angles C4'-P-C4' energy: -89.300 flat angles P-C4'-P energy: -68.462 tors. eta vs tors. theta energy: -122.292 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: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1475.471402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.471402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.252845 (E_RNA) where: Base-Base interactions energy: -1054.695 where: short stacking energy: -416.799 Base-Backbone interact. energy: -0.775 local terms energy: -421.782995 where: bonds (distance) C4'-P energy: -71.441 bonds (distance) P-C4' energy: -78.708 flat angles C4'-P-C4' energy: -91.147 flat angles P-C4'-P energy: -61.110 tors. eta vs tors. theta energy: -119.378 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1370.235109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.235109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.611114 (E_RNA) where: Base-Base interactions energy: -973.353 where: short stacking energy: -400.861 Base-Backbone interact. energy: -0.978 local terms energy: -399.719915 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -77.876 flat angles C4'-P-C4' energy: -86.722 flat angles P-C4'-P energy: -56.287 tors. eta vs tors. theta energy: -111.382 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1335.346152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.346152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.667129 (E_RNA) where: Base-Base interactions energy: -978.695 where: short stacking energy: -383.925 Base-Backbone interact. energy: -0.670 local terms energy: -357.301423 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -77.000 flat angles C4'-P-C4' energy: -82.196 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -96.559 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1344.328933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.328933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.990976 (E_RNA) where: Base-Base interactions energy: -964.236 where: short stacking energy: -395.699 Base-Backbone interact. energy: 1.015 local terms energy: -385.770201 where: bonds (distance) C4'-P energy: -76.289 bonds (distance) P-C4' energy: -69.084 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -112.529 Dist. restrs. and SS energy: 4.662 (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: 151 Temperature: 1.250000 Total energy: -1279.994333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.994333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.483987 (E_RNA) where: Base-Base interactions energy: -929.584 where: short stacking energy: -376.658 Base-Backbone interact. energy: -1.211 local terms energy: -352.688643 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -72.328 flat angles C4'-P-C4' energy: -74.155 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -105.431 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1240.737285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.737285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.082708 (E_RNA) where: Base-Base interactions energy: -903.020 where: short stacking energy: -361.768 Base-Backbone interact. energy: -1.009 local terms energy: -341.053458 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -69.435 flat angles C4'-P-C4' energy: -71.427 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -97.224 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1163.037226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.037226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.660325 (E_RNA) where: Base-Base interactions energy: -845.081 where: short stacking energy: -325.179 Base-Backbone interact. energy: -1.298 local terms energy: -319.281685 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -80.890 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: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1607.337230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.337230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.983876 (E_RNA) where: Base-Base interactions energy: -1151.286 where: short stacking energy: -451.489 Base-Backbone interact. energy: -0.577 local terms energy: -456.121168 where: bonds (distance) C4'-P energy: -86.455 bonds (distance) P-C4' energy: -89.047 flat angles C4'-P-C4' energy: -92.846 flat angles P-C4'-P energy: -64.860 tors. eta vs tors. theta energy: -122.912 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1509.810058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.810058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.400991 (E_RNA) where: Base-Base interactions energy: -1088.242 where: short stacking energy: -425.097 Base-Backbone interact. energy: -0.922 local terms energy: -431.237729 where: bonds (distance) C4'-P energy: -79.593 bonds (distance) P-C4' energy: -78.066 flat angles C4'-P-C4' energy: -89.988 flat angles P-C4'-P energy: -62.773 tors. eta vs tors. theta energy: -120.818 Dist. restrs. and SS energy: 10.591 (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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1508.841981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.841981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.436973 (E_RNA) where: Base-Base interactions energy: -1095.565 where: short stacking energy: -431.908 Base-Backbone interact. energy: 0.637 local terms energy: -414.508669 where: bonds (distance) C4'-P energy: -63.889 bonds (distance) P-C4' energy: -72.646 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -65.790 tors. eta vs tors. theta energy: -127.255 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1504.321818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.321818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.740705 (E_RNA) where: Base-Base interactions energy: -1086.802 where: short stacking energy: -427.805 Base-Backbone interact. energy: 0.595 local terms energy: -418.534041 where: bonds (distance) C4'-P energy: -79.581 bonds (distance) P-C4' energy: -78.415 flat angles C4'-P-C4' energy: -82.275 flat angles P-C4'-P energy: -58.687 tors. eta vs tors. theta energy: -119.577 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1408.666135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.666135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.989930 (E_RNA) where: Base-Base interactions energy: -1005.489 where: short stacking energy: -389.983 Base-Backbone interact. energy: -1.045 local terms energy: -403.456086 where: bonds (distance) C4'-P energy: -74.292 bonds (distance) P-C4' energy: -76.872 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -65.687 tors. eta vs tors. theta energy: -105.112 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: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1347.204957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.204957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.579279 (E_RNA) where: Base-Base interactions energy: -963.110 where: short stacking energy: -370.626 Base-Backbone interact. energy: -0.979 local terms energy: -385.490366 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -76.142 flat angles C4'-P-C4' energy: -90.078 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -101.422 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1319.057738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.057738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.621183 (E_RNA) where: Base-Base interactions energy: -952.163 where: short stacking energy: -375.700 Base-Backbone interact. energy: -0.665 local terms energy: -369.793361 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -70.604 flat angles C4'-P-C4' energy: -86.118 flat angles P-C4'-P energy: -53.544 tors. eta vs tors. theta energy: -105.096 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1286.090934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.090934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.712291 (E_RNA) where: Base-Base interactions energy: -941.642 where: short stacking energy: -362.655 Base-Backbone interact. energy: -1.437 local terms energy: -347.632847 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -75.789 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -103.052 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1240.746667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.746667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.262735 (E_RNA) where: Base-Base interactions energy: -859.785 where: short stacking energy: -341.384 Base-Backbone interact. energy: -0.918 local terms energy: -385.559722 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -79.395 flat angles C4'-P-C4' energy: -80.554 flat angles P-C4'-P energy: -56.833 tors. eta vs tors. theta energy: -99.696 Dist. restrs. and SS energy: 5.516 (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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1162.640088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.640088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.813056 (E_RNA) where: Base-Base interactions energy: -835.706 where: short stacking energy: -328.663 Base-Backbone interact. energy: -0.956 local terms energy: -335.151162 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -84.341 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1598.289728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.289728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.746248 (E_RNA) where: Base-Base interactions energy: -1148.973 where: short stacking energy: -457.954 Base-Backbone interact. energy: 2.868 local terms energy: -452.641675 where: bonds (distance) C4'-P energy: -78.453 bonds (distance) P-C4' energy: -87.715 flat angles C4'-P-C4' energy: -94.048 flat angles P-C4'-P energy: -62.053 tors. eta vs tors. theta energy: -130.373 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1546.024659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.024659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.588030 (E_RNA) where: Base-Base interactions energy: -1104.117 where: short stacking energy: -439.599 Base-Backbone interact. energy: -1.392 local terms energy: -441.079163 where: bonds (distance) C4'-P energy: -69.132 bonds (distance) P-C4' energy: -78.699 flat angles C4'-P-C4' energy: -99.156 flat angles P-C4'-P energy: -63.342 tors. eta vs tors. theta energy: -130.751 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: 153 Temperature: 1.000000 Total energy: -1473.648281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.648281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.131350 (E_RNA) where: Base-Base interactions energy: -1074.542 where: short stacking energy: -442.066 Base-Backbone interact. energy: 0.286 local terms energy: -410.874899 where: bonds (distance) C4'-P energy: -74.540 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -92.486 flat angles P-C4'-P energy: -48.543 tors. eta vs tors. theta energy: -125.957 Dist. restrs. and SS energy: 11.483 (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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1466.883135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.883135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.462454 (E_RNA) where: Base-Base interactions energy: -1060.606 where: short stacking energy: -422.505 Base-Backbone interact. energy: -1.381 local terms energy: -407.475201 where: bonds (distance) C4'-P energy: -73.014 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -89.035 flat angles P-C4'-P energy: -60.953 tors. eta vs tors. theta energy: -111.876 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1386.883453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.883453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.557264 (E_RNA) where: Base-Base interactions energy: -974.337 where: short stacking energy: -384.208 Base-Backbone interact. energy: -1.080 local terms energy: -413.139888 where: bonds (distance) C4'-P energy: -79.813 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -95.137 flat angles P-C4'-P energy: -59.690 tors. eta vs tors. theta energy: -105.567 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1352.614105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.614105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.611089 (E_RNA) where: Base-Base interactions energy: -969.084 where: short stacking energy: -392.918 Base-Backbone interact. energy: -1.144 local terms energy: -385.383058 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -72.720 flat angles C4'-P-C4' energy: -83.442 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -116.565 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1334.978151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.978151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.324801 (E_RNA) where: Base-Base interactions energy: -972.337 where: short stacking energy: -388.271 Base-Backbone interact. energy: 0.661 local terms energy: -369.648776 where: bonds (distance) C4'-P energy: -71.653 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -98.604 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1280.193242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.193242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.541767 (E_RNA) where: Base-Base interactions energy: -902.641 where: short stacking energy: -359.407 Base-Backbone interact. energy: -1.366 local terms energy: -386.535382 where: bonds (distance) C4'-P energy: -67.853 bonds (distance) P-C4' energy: -74.523 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -105.542 Dist. restrs. and SS energy: 10.349 (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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1307.963544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.963544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.961918 (E_RNA) where: Base-Base interactions energy: -961.014 where: short stacking energy: -369.840 Base-Backbone interact. energy: 2.039 local terms energy: -353.986990 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -76.533 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -103.124 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1135.397897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.397897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.934288 (E_RNA) where: Base-Base interactions energy: -835.067 where: short stacking energy: -317.333 Base-Backbone interact. energy: 0.283 local terms energy: -310.150157 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -83.561 Dist. restrs. and SS energy: 9.536 (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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1595.903563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.903563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.730304 (E_RNA) where: Base-Base interactions energy: -1147.926 where: short stacking energy: -453.348 Base-Backbone interact. energy: -1.002 local terms energy: -447.802423 where: bonds (distance) C4'-P energy: -81.225 bonds (distance) P-C4' energy: -81.379 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -67.885 tors. eta vs tors. theta energy: -128.685 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: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1554.865845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.865845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.947420 (E_RNA) where: Base-Base interactions energy: -1126.532 where: short stacking energy: -448.197 Base-Backbone interact. energy: -0.865 local terms energy: -428.550337 where: bonds (distance) C4'-P energy: -70.379 bonds (distance) P-C4' energy: -78.083 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -57.445 tors. eta vs tors. theta energy: -133.430 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1502.840942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.840942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.516025 (E_RNA) where: Base-Base interactions energy: -1100.217 where: short stacking energy: -430.391 Base-Backbone interact. energy: -0.268 local terms energy: -403.030890 where: bonds (distance) C4'-P energy: -68.617 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -86.201 flat angles P-C4'-P energy: -59.557 tors. eta vs tors. theta energy: -116.288 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1456.863644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.863644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.555558 (E_RNA) where: Base-Base interactions energy: -1075.421 where: short stacking energy: -428.474 Base-Backbone interact. energy: -1.055 local terms energy: -394.078654 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -82.141 flat angles P-C4'-P energy: -54.755 tors. eta vs tors. theta energy: -124.096 Dist. restrs. and SS energy: 13.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1375.601399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.601399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.015141 (E_RNA) where: Base-Base interactions energy: -983.761 where: short stacking energy: -411.775 Base-Backbone interact. energy: 3.419 local terms energy: -399.673745 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -78.117 flat angles C4'-P-C4' energy: -81.243 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -116.936 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1325.203072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.203072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.296292 (E_RNA) where: Base-Base interactions energy: -958.556 where: short stacking energy: -374.956 Base-Backbone interact. energy: -0.791 local terms energy: -367.949371 where: bonds (distance) C4'-P energy: -73.555 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -51.047 tors. eta vs tors. theta energy: -100.074 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1299.175135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.175135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.539116 (E_RNA) where: Base-Base interactions energy: -916.590 where: short stacking energy: -357.776 Base-Backbone interact. energy: -1.369 local terms energy: -384.580215 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -91.600 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -104.444 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1297.528297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.528297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.708305 (E_RNA) where: Base-Base interactions energy: -911.817 where: short stacking energy: -362.730 Base-Backbone interact. energy: 1.464 local terms energy: -391.355145 where: bonds (distance) C4'-P energy: -66.444 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -85.716 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -111.213 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1283.363029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.363029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.120178 (E_RNA) where: Base-Base interactions energy: -936.591 where: short stacking energy: -367.110 Base-Backbone interact. energy: -0.336 local terms energy: -351.193477 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -101.481 Dist. restrs. and SS energy: 4.757 (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: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1165.877678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.877678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.457667 (E_RNA) where: Base-Base interactions energy: -830.885 where: short stacking energy: -327.374 Base-Backbone interact. energy: 1.840 local terms energy: -339.413183 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -78.836 flat angles C4'-P-C4' energy: -66.484 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -81.574 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1599.716466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.716466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.230778 (E_RNA) where: Base-Base interactions energy: -1138.088 where: short stacking energy: -444.847 Base-Backbone interact. energy: -2.101 local terms energy: -460.042382 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -92.001 flat angles C4'-P-C4' energy: -92.024 flat angles P-C4'-P energy: -69.587 tors. eta vs tors. theta energy: -127.941 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1560.217415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.923700 (E_RNA) where: Base-Base interactions energy: -1129.036 where: short stacking energy: -452.451 Base-Backbone interact. energy: 0.372 local terms energy: -432.260076 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -78.419 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -62.170 tors. eta vs tors. theta energy: -126.093 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: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1494.645641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.645641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.737350 (E_RNA) where: Base-Base interactions energy: -1082.555 where: short stacking energy: -426.082 Base-Backbone interact. energy: -0.481 local terms energy: -412.701977 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -74.159 flat angles C4'-P-C4' energy: -91.056 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -116.986 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: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1375.385893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.385893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.893792 (E_RNA) where: Base-Base interactions energy: -969.952 where: short stacking energy: -382.394 Base-Backbone interact. energy: 1.796 local terms energy: -412.738619 where: bonds (distance) C4'-P energy: -76.904 bonds (distance) P-C4' energy: -80.373 flat angles C4'-P-C4' energy: -84.742 flat angles P-C4'-P energy: -66.133 tors. eta vs tors. theta energy: -104.587 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1432.656666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.656666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.096243 (E_RNA) where: Base-Base interactions energy: -1053.509 where: short stacking energy: -417.236 Base-Backbone interact. energy: 0.302 local terms energy: -388.888538 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -121.410 Dist. restrs. and SS energy: 9.440 (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: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1339.033545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.033545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.579033 (E_RNA) where: Base-Base interactions energy: -934.224 where: short stacking energy: -390.916 Base-Backbone interact. energy: -0.831 local terms energy: -411.524170 where: bonds (distance) C4'-P energy: -72.022 bonds (distance) P-C4' energy: -77.407 flat angles C4'-P-C4' energy: -93.328 flat angles P-C4'-P energy: -61.598 tors. eta vs tors. theta energy: -107.169 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1307.094318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.094318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.337797 (E_RNA) where: Base-Base interactions energy: -946.798 where: short stacking energy: -388.677 Base-Backbone interact. energy: 2.421 local terms energy: -367.960920 where: bonds (distance) C4'-P energy: -65.978 bonds (distance) P-C4' energy: -75.809 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -100.699 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1281.811252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.811252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.028103 (E_RNA) where: Base-Base interactions energy: -908.270 where: short stacking energy: -350.471 Base-Backbone interact. energy: 0.106 local terms energy: -380.864186 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -82.009 flat angles P-C4'-P energy: -60.089 tors. eta vs tors. theta energy: -97.386 Dist. restrs. and SS energy: 7.217 (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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1250.449948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.449948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.799603 (E_RNA) where: Base-Base interactions energy: -928.497 where: short stacking energy: -348.358 Base-Backbone interact. energy: 1.066 local terms energy: -336.189444 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -46.430 tors. eta vs tors. theta energy: -97.933 Dist. restrs. and SS energy: 12.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1172.293899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.293899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.914556 (E_RNA) where: Base-Base interactions energy: -867.531 where: short stacking energy: -318.436 Base-Backbone interact. energy: 4.113 local terms energy: -310.496738 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -72.694 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1575.142189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.142189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.921464 (E_RNA) where: Base-Base interactions energy: -1123.138 where: short stacking energy: -457.010 Base-Backbone interact. energy: -0.535 local terms energy: -452.248888 where: bonds (distance) C4'-P energy: -87.144 bonds (distance) P-C4' energy: -80.096 flat angles C4'-P-C4' energy: -90.819 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -129.821 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: 156 Temperature: 0.950000 Total energy: -1560.002658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.002658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.662077 (E_RNA) where: Base-Base interactions energy: -1141.824 where: short stacking energy: -457.765 Base-Backbone interact. energy: -1.547 local terms energy: -417.291458 where: bonds (distance) C4'-P energy: -64.838 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -78.683 flat angles P-C4'-P energy: -66.456 tors. eta vs tors. theta energy: -128.760 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1490.922968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.922968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.582692 (E_RNA) where: Base-Base interactions energy: -1077.857 where: short stacking energy: -413.637 Base-Backbone interact. energy: -1.063 local terms energy: -412.663170 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -78.722 flat angles C4'-P-C4' energy: -90.288 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -113.256 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1399.801166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.801166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.827164 (E_RNA) where: Base-Base interactions energy: -999.619 where: short stacking energy: -413.737 Base-Backbone interact. energy: -3.052 local terms energy: -398.155900 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -80.142 flat angles C4'-P-C4' energy: -86.090 flat angles P-C4'-P energy: -62.854 tors. eta vs tors. theta energy: -106.602 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1427.600935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.600935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.513167 (E_RNA) where: Base-Base interactions energy: -1030.251 where: short stacking energy: -388.805 Base-Backbone interact. energy: -0.851 local terms energy: -403.410636 where: bonds (distance) C4'-P energy: -74.391 bonds (distance) P-C4' energy: -77.168 flat angles C4'-P-C4' energy: -80.803 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -119.677 Dist. restrs. and SS energy: 6.912 (S_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: -1336.824690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.824690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.477468 (E_RNA) where: Base-Base interactions energy: -935.316 where: short stacking energy: -378.197 Base-Backbone interact. energy: -1.318 local terms energy: -407.842766 where: bonds (distance) C4'-P energy: -83.337 bonds (distance) P-C4' energy: -79.858 flat angles C4'-P-C4' energy: -83.963 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -99.165 Dist. restrs. and SS energy: 7.653 (S_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: 156 Temperature: 1.200000 Total energy: -1291.587780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.587780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.999527 (E_RNA) where: Base-Base interactions energy: -914.242 where: short stacking energy: -363.684 Base-Backbone interact. energy: -0.598 local terms energy: -385.159920 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -83.668 flat angles C4'-P-C4' energy: -94.294 flat angles P-C4'-P energy: -54.936 tors. eta vs tors. theta energy: -98.754 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1306.265235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.265235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.810313 (E_RNA) where: Base-Base interactions energy: -935.165 where: short stacking energy: -362.742 Base-Backbone interact. energy: -1.596 local terms energy: -372.049686 where: bonds (distance) C4'-P energy: -78.230 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -96.620 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1207.726691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.726691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.220656 (E_RNA) where: Base-Base interactions energy: -895.198 where: short stacking energy: -345.885 Base-Backbone interact. energy: 0.409 local terms energy: -319.431875 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -73.042 flat angles P-C4'-P energy: -55.979 tors. eta vs tors. theta energy: -84.135 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1236.305371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.305371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.403437 (E_RNA) where: Base-Base interactions energy: -916.540 where: short stacking energy: -370.727 Base-Backbone interact. energy: -0.727 local terms energy: -324.136974 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -76.854 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -101.541 Dist. restrs. and SS energy: 5.098 (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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1591.305778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.305778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.122296 (E_RNA) where: Base-Base interactions energy: -1140.616 where: short stacking energy: -478.859 Base-Backbone interact. energy: -1.123 local terms energy: -450.382612 where: bonds (distance) C4'-P energy: -78.120 bonds (distance) P-C4' energy: -81.806 flat angles C4'-P-C4' energy: -96.689 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -139.237 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1574.603820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.603820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.362934 (E_RNA) where: Base-Base interactions energy: -1136.774 where: short stacking energy: -447.090 Base-Backbone interact. energy: -0.598 local terms energy: -437.991280 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -79.538 flat angles C4'-P-C4' energy: -93.838 flat angles P-C4'-P energy: -66.255 tors. eta vs tors. theta energy: -127.518 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: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1506.326047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.326047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.562109 (E_RNA) where: Base-Base interactions energy: -1081.109 where: short stacking energy: -424.086 Base-Backbone interact. energy: -2.199 local terms energy: -423.253916 where: bonds (distance) C4'-P energy: -79.243 bonds (distance) P-C4' energy: -86.688 flat angles C4'-P-C4' energy: -92.307 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -115.095 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1415.676467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.676467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.783200 (E_RNA) where: Base-Base interactions energy: -1005.727 where: short stacking energy: -410.907 Base-Backbone interact. energy: -1.437 local terms energy: -409.618974 where: bonds (distance) C4'-P energy: -67.318 bonds (distance) P-C4' energy: -76.164 flat angles C4'-P-C4' energy: -91.511 flat angles P-C4'-P energy: -55.964 tors. eta vs tors. theta energy: -118.662 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1412.292592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.292592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.467481 (E_RNA) where: Base-Base interactions energy: -1036.025 where: short stacking energy: -398.231 Base-Backbone interact. energy: -0.573 local terms energy: -383.869645 where: bonds (distance) C4'-P energy: -75.791 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -84.195 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -116.105 Dist. restrs. and SS energy: 8.175 (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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1338.365308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.365308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.735495 (E_RNA) where: Base-Base interactions energy: -965.768 where: short stacking energy: -387.489 Base-Backbone interact. energy: 0.387 local terms energy: -375.353990 where: bonds (distance) C4'-P energy: -61.156 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -56.359 tors. eta vs tors. theta energy: -107.468 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1310.935011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.935011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.910204 (E_RNA) where: Base-Base interactions energy: -947.257 where: short stacking energy: -390.691 Base-Backbone interact. energy: -0.395 local terms energy: -372.258219 where: bonds (distance) C4'-P energy: -72.913 bonds (distance) P-C4' energy: -66.284 flat angles C4'-P-C4' energy: -79.713 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -103.844 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1283.956725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.956725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.355114 (E_RNA) where: Base-Base interactions energy: -929.990 where: short stacking energy: -373.705 Base-Backbone interact. energy: 0.349 local terms energy: -359.714392 where: bonds (distance) C4'-P energy: -67.110 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 5.398 (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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1201.177341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.177341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.503948 (E_RNA) where: Base-Base interactions energy: -870.896 where: short stacking energy: -333.549 Base-Backbone interact. energy: -0.596 local terms energy: -335.012163 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -61.691 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -82.443 Dist. restrs. and SS energy: 5.327 (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: 157 Temperature: 1.350000 Total energy: -1199.825418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.825418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.671556 (E_RNA) where: Base-Base interactions energy: -879.599 where: short stacking energy: -347.338 Base-Backbone interact. energy: -3.120 local terms energy: -325.952104 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -74.732 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -95.519 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1579.060381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.060381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.214956 (E_RNA) where: Base-Base interactions energy: -1120.625 where: short stacking energy: -452.078 Base-Backbone interact. energy: -0.929 local terms energy: -458.660734 where: bonds (distance) C4'-P energy: -90.371 bonds (distance) P-C4' energy: -83.018 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -65.953 tors. eta vs tors. theta energy: -126.523 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1559.128536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.128536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.662509 (E_RNA) where: Base-Base interactions energy: -1118.940 where: short stacking energy: -448.977 Base-Backbone interact. energy: 0.514 local terms energy: -441.236147 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -74.021 flat angles C4'-P-C4' energy: -92.763 flat angles P-C4'-P energy: -72.675 tors. eta vs tors. theta energy: -134.586 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1502.146793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.146793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.122574 (E_RNA) where: Base-Base interactions energy: -1085.079 where: short stacking energy: -416.271 Base-Backbone interact. energy: -2.029 local terms energy: -416.432779 where: bonds (distance) C4'-P energy: -74.659 bonds (distance) P-C4' energy: -78.851 flat angles C4'-P-C4' energy: -87.261 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -115.524 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1410.043229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.043229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.861759 (E_RNA) where: Base-Base interactions energy: -1012.610 where: short stacking energy: -406.218 Base-Backbone interact. energy: -2.130 local terms energy: -396.121203 where: bonds (distance) C4'-P energy: -77.340 bonds (distance) P-C4' energy: -72.649 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -109.976 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1371.776897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.776897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.723013 (E_RNA) where: Base-Base interactions energy: -967.867 where: short stacking energy: -394.520 Base-Backbone interact. energy: 3.021 local terms energy: -408.876728 where: bonds (distance) C4'-P energy: -73.820 bonds (distance) P-C4' energy: -66.920 flat angles C4'-P-C4' energy: -87.610 flat angles P-C4'-P energy: -68.053 tors. eta vs tors. theta energy: -112.474 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1402.198084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.198084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.932147 (E_RNA) where: Base-Base interactions energy: -1022.174 where: short stacking energy: -392.092 Base-Backbone interact. energy: 4.038 local terms energy: -392.796540 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -117.440 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1313.986740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.986740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.204213 (E_RNA) where: Base-Base interactions energy: -967.232 where: short stacking energy: -397.701 Base-Backbone interact. energy: -1.486 local terms energy: -350.486075 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -112.027 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1271.810950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.810950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.908020 (E_RNA) where: Base-Base interactions energy: -920.434 where: short stacking energy: -383.659 Base-Backbone interact. energy: 0.124 local terms energy: -358.598925 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -82.445 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -109.344 Dist. restrs. and SS energy: 7.097 (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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1237.818673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.818673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.676154 (E_RNA) where: Base-Base interactions energy: -895.529 where: short stacking energy: -350.597 Base-Backbone interact. energy: 1.167 local terms energy: -351.314031 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -80.025 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -93.625 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1209.107504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.107504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.309601 (E_RNA) where: Base-Base interactions energy: -880.175 where: short stacking energy: -355.718 Base-Backbone interact. energy: 0.425 local terms energy: -332.559481 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -85.211 flat angles P-C4'-P energy: -46.548 tors. eta vs tors. theta energy: -94.290 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1572.937413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.937413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.553667 (E_RNA) where: Base-Base interactions energy: -1118.627 where: short stacking energy: -449.504 Base-Backbone interact. energy: -0.743 local terms energy: -454.183889 where: bonds (distance) C4'-P energy: -79.309 bonds (distance) P-C4' energy: -74.656 flat angles C4'-P-C4' energy: -99.035 flat angles P-C4'-P energy: -70.588 tors. eta vs tors. theta energy: -130.597 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: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1543.650952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.650952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.846018 (E_RNA) where: Base-Base interactions energy: -1094.044 where: short stacking energy: -444.415 Base-Backbone interact. energy: -1.854 local terms energy: -448.948530 where: bonds (distance) C4'-P energy: -81.148 bonds (distance) P-C4' energy: -78.004 flat angles C4'-P-C4' energy: -97.799 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -132.723 Dist. restrs. and SS energy: 1.195 (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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1522.069899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.069899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.961139 (E_RNA) where: Base-Base interactions energy: -1098.793 where: short stacking energy: -426.820 Base-Backbone interact. energy: -1.030 local terms energy: -423.137719 where: bonds (distance) C4'-P energy: -79.797 bonds (distance) P-C4' energy: -85.090 flat angles C4'-P-C4' energy: -81.997 flat angles P-C4'-P energy: -55.809 tors. eta vs tors. theta energy: -120.444 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1403.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.127609 (E_RNA) where: Base-Base interactions energy: -1017.777 where: short stacking energy: -420.331 Base-Backbone interact. energy: 0.368 local terms energy: -388.718163 where: bonds (distance) C4'-P energy: -68.088 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -87.324 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -111.607 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1400.082459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.082459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.214688 (E_RNA) where: Base-Base interactions energy: -1008.283 where: short stacking energy: -400.845 Base-Backbone interact. energy: 4.757 local terms energy: -397.687923 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -75.700 flat angles C4'-P-C4' energy: -92.951 flat angles P-C4'-P energy: -60.657 tors. eta vs tors. theta energy: -113.669 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1413.831104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.831104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.531911 (E_RNA) where: Base-Base interactions energy: -1032.418 where: short stacking energy: -396.823 Base-Backbone interact. energy: -1.439 local terms energy: -387.674600 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -74.481 flat angles C4'-P-C4' energy: -79.566 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -114.372 Dist. restrs. and SS energy: 7.701 (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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1337.836387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.836387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.420322 (E_RNA) where: Base-Base interactions energy: -960.372 where: short stacking energy: -378.399 Base-Backbone interact. energy: -0.244 local terms energy: -378.805073 where: bonds (distance) C4'-P energy: -67.870 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -81.099 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -107.971 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1241.576071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.576071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.642954 (E_RNA) where: Base-Base interactions energy: -902.400 where: short stacking energy: -336.438 Base-Backbone interact. energy: -1.155 local terms energy: -342.087806 where: bonds (distance) C4'-P energy: -63.060 bonds (distance) P-C4' energy: -69.220 flat angles C4'-P-C4' energy: -87.379 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1238.631016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.631016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.648941 (E_RNA) where: Base-Base interactions energy: -889.132 where: short stacking energy: -336.995 Base-Backbone interact. energy: -1.347 local terms energy: -349.170580 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -77.690 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -99.832 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1231.501687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.501687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.555299 (E_RNA) where: Base-Base interactions energy: -864.954 where: short stacking energy: -327.340 Base-Backbone interact. energy: 2.304 local terms energy: -373.054184 where: bonds (distance) C4'-P energy: -82.318 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -58.447 tors. eta vs tors. theta energy: -92.486 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1569.377760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.377760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.914969 (E_RNA) where: Base-Base interactions energy: -1108.982 where: short stacking energy: -451.935 Base-Backbone interact. energy: -1.052 local terms energy: -459.880385 where: bonds (distance) C4'-P energy: -74.722 bonds (distance) P-C4' energy: -88.457 flat angles C4'-P-C4' energy: -94.650 flat angles P-C4'-P energy: -65.037 tors. eta vs tors. theta energy: -137.015 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1566.395243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.395243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.099601 (E_RNA) where: Base-Base interactions energy: -1119.536 where: short stacking energy: -440.033 Base-Backbone interact. energy: -1.894 local terms energy: -445.669748 where: bonds (distance) C4'-P energy: -82.087 bonds (distance) P-C4' energy: -90.559 flat angles C4'-P-C4' energy: -91.014 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -117.459 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1524.302661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.302661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.021693 (E_RNA) where: Base-Base interactions energy: -1087.448 where: short stacking energy: -436.847 Base-Backbone interact. energy: -2.015 local terms energy: -435.558784 where: bonds (distance) C4'-P energy: -79.492 bonds (distance) P-C4' energy: -89.700 flat angles C4'-P-C4' energy: -87.504 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -125.386 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1437.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.495698 (E_RNA) where: Base-Base interactions energy: -1014.338 where: short stacking energy: -439.286 Base-Backbone interact. energy: 0.536 local terms energy: -428.693789 where: bonds (distance) C4'-P energy: -71.904 bonds (distance) P-C4' energy: -73.971 flat angles C4'-P-C4' energy: -96.616 flat angles P-C4'-P energy: -59.301 tors. eta vs tors. theta energy: -126.902 Dist. restrs. and SS energy: 5.163 (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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1395.541813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.541813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.847868 (E_RNA) where: Base-Base interactions energy: -994.836 where: short stacking energy: -409.264 Base-Backbone interact. energy: -2.743 local terms energy: -399.268518 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -86.436 flat angles P-C4'-P energy: -56.136 tors. eta vs tors. theta energy: -107.818 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1394.130218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.130218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.737756 (E_RNA) where: Base-Base interactions energy: -997.475 where: short stacking energy: -407.041 Base-Backbone interact. energy: 0.556 local terms energy: -400.819293 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -69.789 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -116.522 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1316.414720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.414720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.787974 (E_RNA) where: Base-Base interactions energy: -967.501 where: short stacking energy: -384.356 Base-Backbone interact. energy: -0.169 local terms energy: -356.118656 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -74.096 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -106.819 Dist. restrs. and SS energy: 7.373 (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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1272.336131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.336131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.627925 (E_RNA) where: Base-Base interactions energy: -910.982 where: short stacking energy: -370.386 Base-Backbone interact. energy: -3.464 local terms energy: -366.181724 where: bonds (distance) C4'-P energy: -83.330 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -75.958 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -93.379 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1300.335654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.335654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.475506 (E_RNA) where: Base-Base interactions energy: -938.807 where: short stacking energy: -371.358 Base-Backbone interact. energy: -1.330 local terms energy: -361.338767 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -73.747 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -106.212 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1193.133710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.133710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.627605 (E_RNA) where: Base-Base interactions energy: -874.715 where: short stacking energy: -354.760 Base-Backbone interact. energy: -0.651 local terms energy: -334.261696 where: bonds (distance) C4'-P energy: -67.947 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -100.523 Dist. restrs. and SS energy: 16.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1574.978255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.978255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.561428 (E_RNA) where: Base-Base interactions energy: -1118.442 where: short stacking energy: -451.043 Base-Backbone interact. energy: -0.560 local terms energy: -456.559857 where: bonds (distance) C4'-P energy: -84.662 bonds (distance) P-C4' energy: -80.348 flat angles C4'-P-C4' energy: -95.955 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -128.659 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1562.060180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.060180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.570235 (E_RNA) where: Base-Base interactions energy: -1115.802 where: short stacking energy: -437.551 Base-Backbone interact. energy: 1.173 local terms energy: -448.941065 where: bonds (distance) C4'-P energy: -80.331 bonds (distance) P-C4' energy: -91.120 flat angles C4'-P-C4' energy: -86.357 flat angles P-C4'-P energy: -57.808 tors. eta vs tors. theta energy: -133.325 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1512.203179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.203179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.730997 (E_RNA) where: Base-Base interactions energy: -1082.016 where: short stacking energy: -417.943 Base-Backbone interact. energy: -2.359 local terms energy: -429.355916 where: bonds (distance) C4'-P energy: -79.733 bonds (distance) P-C4' energy: -80.152 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -123.346 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1407.128612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.128612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.960694 (E_RNA) where: Base-Base interactions energy: -1015.660 where: short stacking energy: -401.580 Base-Backbone interact. energy: 0.490 local terms energy: -393.791114 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -75.106 flat angles C4'-P-C4' energy: -81.286 flat angles P-C4'-P energy: -62.806 tors. eta vs tors. theta energy: -103.983 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1416.423424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.423424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.069741 (E_RNA) where: Base-Base interactions energy: -1015.794 where: short stacking energy: -403.852 Base-Backbone interact. energy: 4.538 local terms energy: -406.813754 where: bonds (distance) C4'-P energy: -80.574 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -85.893 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -110.552 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1419.046516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.046516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.547436 (E_RNA) where: Base-Base interactions energy: -1013.489 where: short stacking energy: -401.925 Base-Backbone interact. energy: -0.549 local terms energy: -409.509580 where: bonds (distance) C4'-P energy: -82.054 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -92.309 flat angles P-C4'-P energy: -63.093 tors. eta vs tors. theta energy: -120.009 Dist. restrs. and SS energy: 4.501 (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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1306.449056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.449056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.881691 (E_RNA) where: Base-Base interactions energy: -941.788 where: short stacking energy: -387.002 Base-Backbone interact. energy: -0.893 local terms energy: -367.200595 where: bonds (distance) C4'-P energy: -62.019 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -101.329 Dist. restrs. and SS energy: 3.433 (S_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: 161 Temperature: 1.250000 Total energy: -1322.868478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.868478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.812093 (E_RNA) where: Base-Base interactions energy: -957.089 where: short stacking energy: -383.018 Base-Backbone interact. energy: 0.836 local terms energy: -370.558644 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -68.505 flat angles C4'-P-C4' energy: -84.051 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -108.696 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1204.353622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.353622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.698337 (E_RNA) where: Base-Base interactions energy: -864.466 where: short stacking energy: -334.355 Base-Backbone interact. energy: 1.570 local terms energy: -347.802027 where: bonds (distance) C4'-P energy: -66.117 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -77.971 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -95.288 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1227.634904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.634904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.936776 (E_RNA) where: Base-Base interactions energy: -888.311 where: short stacking energy: -352.060 Base-Backbone interact. energy: 1.684 local terms energy: -343.310178 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -69.718 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -90.234 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1602.727281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.727281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.642906 (E_RNA) where: Base-Base interactions energy: -1151.795 where: short stacking energy: -450.547 Base-Backbone interact. energy: 0.689 local terms energy: -452.537173 where: bonds (distance) C4'-P energy: -75.835 bonds (distance) P-C4' energy: -79.571 flat angles C4'-P-C4' energy: -101.441 flat angles P-C4'-P energy: -65.389 tors. eta vs tors. theta energy: -130.300 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: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1566.357624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.357624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.972554 (E_RNA) where: Base-Base interactions energy: -1149.369 where: short stacking energy: -459.281 Base-Backbone interact. energy: -1.752 local terms energy: -417.851453 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -88.147 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -128.951 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: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1514.182041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.182041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.968104 (E_RNA) where: Base-Base interactions energy: -1103.025 where: short stacking energy: -437.036 Base-Backbone interact. energy: -1.286 local terms energy: -410.657125 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -74.323 flat angles C4'-P-C4' energy: -94.114 flat angles P-C4'-P energy: -63.801 tors. eta vs tors. theta energy: -114.508 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: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1424.080017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.080017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.600449 (E_RNA) where: Base-Base interactions energy: -1042.236 where: short stacking energy: -406.866 Base-Backbone interact. energy: -2.272 local terms energy: -381.092402 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -83.748 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -113.298 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: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1392.883929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.883929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.848927 (E_RNA) where: Base-Base interactions energy: -973.054 where: short stacking energy: -396.132 Base-Backbone interact. energy: -0.085 local terms energy: -422.709626 where: bonds (distance) C4'-P energy: -75.290 bonds (distance) P-C4' energy: -85.892 flat angles C4'-P-C4' energy: -91.712 flat angles P-C4'-P energy: -59.601 tors. eta vs tors. theta energy: -110.215 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1357.348866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.348866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.881433 (E_RNA) where: Base-Base interactions energy: -951.406 where: short stacking energy: -391.266 Base-Backbone interact. energy: -0.291 local terms energy: -411.184167 where: bonds (distance) C4'-P energy: -75.454 bonds (distance) P-C4' energy: -79.122 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -65.606 tors. eta vs tors. theta energy: -110.207 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1327.026547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.026547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.189019 (E_RNA) where: Base-Base interactions energy: -968.393 where: short stacking energy: -381.329 Base-Backbone interact. energy: 3.713 local terms energy: -363.509042 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -84.600 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -97.647 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1293.086113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.086113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.347259 (E_RNA) where: Base-Base interactions energy: -946.198 where: short stacking energy: -387.635 Base-Backbone interact. energy: -0.663 local terms energy: -355.486586 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 9.261 (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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1269.346654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.346654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.249128 (E_RNA) where: Base-Base interactions energy: -924.396 where: short stacking energy: -378.397 Base-Backbone interact. energy: -1.191 local terms energy: -345.662300 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -61.501 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1173.982261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.982261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.852557 (E_RNA) where: Base-Base interactions energy: -860.053 where: short stacking energy: -332.959 Base-Backbone interact. energy: -1.653 local terms energy: -322.147142 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -65.724 flat angles C4'-P-C4' energy: -75.117 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -83.174 Dist. restrs. and SS energy: 9.870 (S_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: 163 Temperature: 0.900000 Total energy: -1585.754253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.754253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.774738 (E_RNA) where: Base-Base interactions energy: -1132.935 where: short stacking energy: -463.869 Base-Backbone interact. energy: 0.075 local terms energy: -453.914328 where: bonds (distance) C4'-P energy: -78.566 bonds (distance) P-C4' energy: -81.969 flat angles C4'-P-C4' energy: -97.060 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -134.614 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1546.398195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.398195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.685398 (E_RNA) where: Base-Base interactions energy: -1111.882 where: short stacking energy: -428.368 Base-Backbone interact. energy: -1.667 local terms energy: -436.136394 where: bonds (distance) C4'-P energy: -81.443 bonds (distance) P-C4' energy: -82.619 flat angles C4'-P-C4' energy: -89.368 flat angles P-C4'-P energy: -58.983 tors. eta vs tors. theta energy: -123.722 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1479.993943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.993943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.719977 (E_RNA) where: Base-Base interactions energy: -1071.339 where: short stacking energy: -419.259 Base-Backbone interact. energy: 1.802 local terms energy: -411.182608 where: bonds (distance) C4'-P energy: -77.336 bonds (distance) P-C4' energy: -79.374 flat angles C4'-P-C4' energy: -84.350 flat angles P-C4'-P energy: -54.240 tors. eta vs tors. theta energy: -115.882 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1417.343008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.343008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.300653 (E_RNA) where: Base-Base interactions energy: -1013.870 where: short stacking energy: -405.162 Base-Backbone interact. energy: 0.833 local terms energy: -405.263659 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -79.009 flat angles C4'-P-C4' energy: -87.310 flat angles P-C4'-P energy: -67.506 tors. eta vs tors. theta energy: -107.581 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1395.654837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.654837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.832724 (E_RNA) where: Base-Base interactions energy: -991.435 where: short stacking energy: -412.661 Base-Backbone interact. energy: -1.168 local terms energy: -408.229585 where: bonds (distance) C4'-P energy: -74.334 bonds (distance) P-C4' energy: -73.933 flat angles C4'-P-C4' energy: -92.817 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -118.568 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1349.885926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.885926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.943761 (E_RNA) where: Base-Base interactions energy: -971.723 where: short stacking energy: -395.478 Base-Backbone interact. energy: -2.078 local terms energy: -380.143298 where: bonds (distance) C4'-P energy: -66.303 bonds (distance) P-C4' energy: -70.192 flat angles C4'-P-C4' energy: -86.061 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -106.847 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1327.162773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.162773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.317471 (E_RNA) where: Base-Base interactions energy: -960.007 where: short stacking energy: -387.971 Base-Backbone interact. energy: -1.618 local terms energy: -366.692688 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -62.334 flat angles C4'-P-C4' energy: -81.329 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -105.084 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1282.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.866912 (E_RNA) where: Base-Base interactions energy: -931.993 where: short stacking energy: -352.783 Base-Backbone interact. energy: -1.272 local terms energy: -351.602037 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -70.193 flat angles C4'-P-C4' energy: -76.952 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -97.470 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1266.834471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.834471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.180555 (E_RNA) where: Base-Base interactions energy: -904.340 where: short stacking energy: -360.751 Base-Backbone interact. energy: -0.461 local terms energy: -367.378994 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -81.516 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -97.073 Dist. restrs. and SS energy: 5.346 (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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1179.957443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.957443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.076916 (E_RNA) where: Base-Base interactions energy: -864.516 where: short stacking energy: -326.728 Base-Backbone interact. energy: 1.395 local terms energy: -321.956194 where: bonds (distance) C4'-P energy: -55.597 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -79.813 Dist. restrs. and SS energy: 5.119 (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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1587.916557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.916557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.822379 (E_RNA) where: Base-Base interactions energy: -1139.242 where: short stacking energy: -455.390 Base-Backbone interact. energy: -1.788 local terms energy: -448.791937 where: bonds (distance) C4'-P energy: -79.371 bonds (distance) P-C4' energy: -78.728 flat angles C4'-P-C4' energy: -93.101 flat angles P-C4'-P energy: -68.472 tors. eta vs tors. theta energy: -129.120 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: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1560.172219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.172219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.574774 (E_RNA) where: Base-Base interactions energy: -1117.703 where: short stacking energy: -439.972 Base-Backbone interact. energy: 1.081 local terms energy: -443.953286 where: bonds (distance) C4'-P energy: -78.288 bonds (distance) P-C4' energy: -79.583 flat angles C4'-P-C4' energy: -92.753 flat angles P-C4'-P energy: -64.257 tors. eta vs tors. theta energy: -129.072 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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1452.438051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.438051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.306814 (E_RNA) where: Base-Base interactions energy: -1040.624 where: short stacking energy: -382.967 Base-Backbone interact. energy: 0.336 local terms energy: -413.349778 where: bonds (distance) C4'-P energy: -86.846 bonds (distance) P-C4' energy: -75.374 flat angles C4'-P-C4' energy: -89.320 flat angles P-C4'-P energy: -58.662 tors. eta vs tors. theta energy: -103.148 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1422.728758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.728758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.493309 (E_RNA) where: Base-Base interactions energy: -1020.995 where: short stacking energy: -405.411 Base-Backbone interact. energy: -0.702 local terms energy: -401.796370 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -71.591 flat angles C4'-P-C4' energy: -80.737 flat angles P-C4'-P energy: -66.252 tors. eta vs tors. theta energy: -110.013 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1391.741366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.741366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.964083 (E_RNA) where: Base-Base interactions energy: -993.698 where: short stacking energy: -403.228 Base-Backbone interact. energy: 1.058 local terms energy: -401.324612 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -73.928 flat angles C4'-P-C4' energy: -88.124 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -117.781 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1373.610030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.610030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.243517 (E_RNA) where: Base-Base interactions energy: -984.163 where: short stacking energy: -392.199 Base-Backbone interact. energy: -1.397 local terms energy: -392.682748 where: bonds (distance) C4'-P energy: -69.918 bonds (distance) P-C4' energy: -74.830 flat angles C4'-P-C4' energy: -75.292 flat angles P-C4'-P energy: -61.832 tors. eta vs tors. theta energy: -110.810 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1313.973176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.973176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.345650 (E_RNA) where: Base-Base interactions energy: -958.693 where: short stacking energy: -362.732 Base-Backbone interact. energy: -0.345 local terms energy: -356.307430 where: bonds (distance) C4'-P energy: -64.187 bonds (distance) P-C4' energy: -70.177 flat angles C4'-P-C4' energy: -76.181 flat angles P-C4'-P energy: -52.589 tors. eta vs tors. theta energy: -93.173 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1296.121344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.121344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.984281 (E_RNA) where: Base-Base interactions energy: -936.158 where: short stacking energy: -375.341 Base-Backbone interact. energy: -2.130 local terms energy: -373.696934 where: bonds (distance) C4'-P energy: -63.863 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -84.789 flat angles P-C4'-P energy: -55.438 tors. eta vs tors. theta energy: -110.398 Dist. restrs. and SS energy: 15.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1245.499116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.499116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.832269 (E_RNA) where: Base-Base interactions energy: -900.221 where: short stacking energy: -356.059 Base-Backbone interact. energy: 0.515 local terms energy: -350.126300 where: bonds (distance) C4'-P energy: -59.586 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -80.177 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -94.891 Dist. restrs. and SS energy: 4.333 (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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1183.656033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.656033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.510244 (E_RNA) where: Base-Base interactions energy: -859.661 where: short stacking energy: -327.635 Base-Backbone interact. energy: -2.753 local terms energy: -326.096254 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -75.170 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -84.850 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1586.615429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.615429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.423952 (E_RNA) where: Base-Base interactions energy: -1127.035 where: short stacking energy: -457.431 Base-Backbone interact. energy: -0.986 local terms energy: -459.403585 where: bonds (distance) C4'-P energy: -83.011 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -100.674 flat angles P-C4'-P energy: -70.524 tors. eta vs tors. theta energy: -129.748 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: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1562.869518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.869518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.821669 (E_RNA) where: Base-Base interactions energy: -1147.286 where: short stacking energy: -451.654 Base-Backbone interact. energy: -0.706 local terms energy: -415.830052 where: bonds (distance) C4'-P energy: -75.646 bonds (distance) P-C4' energy: -75.570 flat angles C4'-P-C4' energy: -83.938 flat angles P-C4'-P energy: -58.700 tors. eta vs tors. theta energy: -121.976 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1499.589607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.589607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.792052 (E_RNA) where: Base-Base interactions energy: -1091.915 where: short stacking energy: -427.607 Base-Backbone interact. energy: 2.849 local terms energy: -412.726427 where: bonds (distance) C4'-P energy: -84.814 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -94.246 flat angles P-C4'-P energy: -52.374 tors. eta vs tors. theta energy: -112.206 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1420.255840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.255840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.596869 (E_RNA) where: Base-Base interactions energy: -1008.621 where: short stacking energy: -410.935 Base-Backbone interact. energy: 3.371 local terms energy: -416.346659 where: bonds (distance) C4'-P energy: -77.800 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -93.583 flat angles P-C4'-P energy: -64.902 tors. eta vs tors. theta energy: -109.088 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1402.675822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.675822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.145775 (E_RNA) where: Base-Base interactions energy: -1007.912 where: short stacking energy: -414.620 Base-Backbone interact. energy: 0.310 local terms energy: -397.544081 where: bonds (distance) C4'-P energy: -77.519 bonds (distance) P-C4' energy: -79.703 flat angles C4'-P-C4' energy: -84.130 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -115.966 Dist. restrs. and SS energy: 2.470 (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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1387.885440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.885440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.256076 (E_RNA) where: Base-Base interactions energy: -980.136 where: short stacking energy: -406.012 Base-Backbone interact. energy: 0.290 local terms energy: -410.410446 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -69.979 flat angles C4'-P-C4' energy: -87.848 flat angles P-C4'-P energy: -61.724 tors. eta vs tors. theta energy: -120.557 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1339.997085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.997085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.973718 (E_RNA) where: Base-Base interactions energy: -966.011 where: short stacking energy: -381.149 Base-Backbone interact. energy: 3.590 local terms energy: -378.661373 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -85.080 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -104.614 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1273.653382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.653382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.194446 (E_RNA) where: Base-Base interactions energy: -932.775 where: short stacking energy: -366.027 Base-Backbone interact. energy: -1.107 local terms energy: -350.312431 where: bonds (distance) C4'-P energy: -65.705 bonds (distance) P-C4' energy: -66.029 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -48.951 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: 10.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1254.047589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.047589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.307580 (E_RNA) where: Base-Base interactions energy: -902.293 where: short stacking energy: -340.200 Base-Backbone interact. energy: 0.383 local terms energy: -354.398211 where: bonds (distance) C4'-P energy: -71.121 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -105.648 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1145.994568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.994568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.824101 (E_RNA) where: Base-Base interactions energy: -828.842 where: short stacking energy: -321.604 Base-Backbone interact. energy: 6.756 local terms energy: -331.738111 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -88.849 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1586.164111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.164111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.052072 (E_RNA) where: Base-Base interactions energy: -1134.928 where: short stacking energy: -442.449 Base-Backbone interact. energy: 1.477 local terms energy: -453.600655 where: bonds (distance) C4'-P energy: -79.179 bonds (distance) P-C4' energy: -82.521 flat angles C4'-P-C4' energy: -97.289 flat angles P-C4'-P energy: -70.240 tors. eta vs tors. theta energy: -124.371 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: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1536.185984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.185984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.620982 (E_RNA) where: Base-Base interactions energy: -1093.557 where: short stacking energy: -423.169 Base-Backbone interact. energy: -0.929 local terms energy: -442.135392 where: bonds (distance) C4'-P energy: -74.168 bonds (distance) P-C4' energy: -81.859 flat angles C4'-P-C4' energy: -93.514 flat angles P-C4'-P energy: -64.900 tors. eta vs tors. theta energy: -127.695 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1501.240891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.240891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.725262 (E_RNA) where: Base-Base interactions energy: -1076.232 where: short stacking energy: -420.189 Base-Backbone interact. energy: -1.069 local terms energy: -426.424475 where: bonds (distance) C4'-P energy: -74.463 bonds (distance) P-C4' energy: -78.261 flat angles C4'-P-C4' energy: -92.920 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -116.725 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1411.429097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.429097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.435382 (E_RNA) where: Base-Base interactions energy: -996.505 where: short stacking energy: -405.376 Base-Backbone interact. energy: -2.051 local terms energy: -413.879272 where: bonds (distance) C4'-P energy: -65.991 bonds (distance) P-C4' energy: -81.831 flat angles C4'-P-C4' energy: -93.001 flat angles P-C4'-P energy: -64.935 tors. eta vs tors. theta energy: -108.121 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1393.715589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.715589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.273894 (E_RNA) where: Base-Base interactions energy: -992.219 where: short stacking energy: -425.972 Base-Backbone interact. energy: -1.885 local terms energy: -402.169350 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -92.892 flat angles P-C4'-P energy: -65.127 tors. eta vs tors. theta energy: -125.228 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1340.469147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.469147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.282363 (E_RNA) where: Base-Base interactions energy: -959.198 where: short stacking energy: -396.731 Base-Backbone interact. energy: 1.965 local terms energy: -387.049783 where: bonds (distance) C4'-P energy: -72.729 bonds (distance) P-C4' energy: -74.989 flat angles C4'-P-C4' energy: -80.699 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -101.270 Dist. restrs. and SS energy: 3.813 (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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1327.570735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.570735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.405256 (E_RNA) where: Base-Base interactions energy: -953.337 where: short stacking energy: -383.993 Base-Backbone interact. energy: 3.357 local terms energy: -380.425099 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -78.376 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -115.815 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1327.881886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.881886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.590796 (E_RNA) where: Base-Base interactions energy: -984.759 where: short stacking energy: -370.312 Base-Backbone interact. energy: 1.391 local terms energy: -346.553093 where: bonds (distance) C4'-P energy: -66.721 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -71.198 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -102.822 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1267.162947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.162947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.998273 (E_RNA) where: Base-Base interactions energy: -912.886 where: short stacking energy: -345.328 Base-Backbone interact. energy: 0.840 local terms energy: -363.951748 where: bonds (distance) C4'-P energy: -73.575 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -67.546 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -108.242 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1149.003926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.003926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.814952 (E_RNA) where: Base-Base interactions energy: -828.265 where: short stacking energy: -314.963 Base-Backbone interact. energy: 7.005 local terms energy: -331.555310 where: bonds (distance) C4'-P energy: -79.158 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -74.668 Dist. restrs. and SS energy: 3.811 (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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1588.392350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.392350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.183574 (E_RNA) where: Base-Base interactions energy: -1133.138 where: short stacking energy: -449.806 Base-Backbone interact. energy: -1.173 local terms energy: -456.872538 where: bonds (distance) C4'-P energy: -83.081 bonds (distance) P-C4' energy: -83.879 flat angles C4'-P-C4' energy: -95.164 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -130.513 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1559.487009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.487009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.917417 (E_RNA) where: Base-Base interactions energy: -1114.610 where: short stacking energy: -428.278 Base-Backbone interact. energy: 3.168 local terms energy: -448.475919 where: bonds (distance) C4'-P energy: -79.550 bonds (distance) P-C4' energy: -76.723 flat angles C4'-P-C4' energy: -96.411 flat angles P-C4'-P energy: -65.140 tors. eta vs tors. theta energy: -130.652 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1501.284258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.284258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.314536 (E_RNA) where: Base-Base interactions energy: -1082.628 where: short stacking energy: -424.321 Base-Backbone interact. energy: 1.167 local terms energy: -424.729978 where: bonds (distance) C4'-P energy: -80.955 bonds (distance) P-C4' energy: -69.540 flat angles C4'-P-C4' energy: -87.622 flat angles P-C4'-P energy: -73.053 tors. eta vs tors. theta energy: -113.560 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1430.879497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.879497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.669916 (E_RNA) where: Base-Base interactions energy: -1021.543 where: short stacking energy: -404.279 Base-Backbone interact. energy: 0.232 local terms energy: -410.358802 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -82.337 flat angles C4'-P-C4' energy: -86.682 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -108.517 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1385.850986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.850986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.694175 (E_RNA) where: Base-Base interactions energy: -992.187 where: short stacking energy: -408.451 Base-Backbone interact. energy: 1.466 local terms energy: -398.972669 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -82.122 flat angles C4'-P-C4' energy: -78.493 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -120.378 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1384.652838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.652838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.914517 (E_RNA) where: Base-Base interactions energy: -981.650 where: short stacking energy: -365.533 Base-Backbone interact. energy: -0.577 local terms energy: -404.687210 where: bonds (distance) C4'-P energy: -73.505 bonds (distance) P-C4' energy: -76.947 flat angles C4'-P-C4' energy: -79.731 flat angles P-C4'-P energy: -62.457 tors. eta vs tors. theta energy: -112.047 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1298.643016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.643016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.185332 (E_RNA) where: Base-Base interactions energy: -936.817 where: short stacking energy: -371.706 Base-Backbone interact. energy: -0.791 local terms energy: -364.577376 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -72.807 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -105.573 Dist. restrs. and SS energy: 3.542 (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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1297.556656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.556656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.440450 (E_RNA) where: Base-Base interactions energy: -958.710 where: short stacking energy: -370.645 Base-Backbone interact. energy: -0.691 local terms energy: -340.038960 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -85.356 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -99.492 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1285.402877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.402877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.518453 (E_RNA) where: Base-Base interactions energy: -920.776 where: short stacking energy: -380.307 Base-Backbone interact. energy: 0.062 local terms energy: -368.803939 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -79.261 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -109.448 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1120.811772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.811772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.930604 (E_RNA) where: Base-Base interactions energy: -807.422 where: short stacking energy: -302.248 Base-Backbone interact. energy: -1.164 local terms energy: -320.344237 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: 8.119 (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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1581.632283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.632283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.138834 (E_RNA) where: Base-Base interactions energy: -1133.710 where: short stacking energy: -448.932 Base-Backbone interact. energy: -2.044 local terms energy: -448.385249 where: bonds (distance) C4'-P energy: -72.908 bonds (distance) P-C4' energy: -85.339 flat angles C4'-P-C4' energy: -93.732 flat angles P-C4'-P energy: -66.870 tors. eta vs tors. theta energy: -129.535 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1546.947383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.947383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.631124 (E_RNA) where: Base-Base interactions energy: -1112.405 where: short stacking energy: -447.166 Base-Backbone interact. energy: 5.796 local terms energy: -441.021888 where: bonds (distance) C4'-P energy: -71.330 bonds (distance) P-C4' energy: -90.628 flat angles C4'-P-C4' energy: -94.810 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -125.121 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1506.156144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.156144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.346429 (E_RNA) where: Base-Base interactions energy: -1085.755 where: short stacking energy: -434.550 Base-Backbone interact. energy: -0.438 local terms energy: -423.153768 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -83.092 flat angles C4'-P-C4' energy: -89.995 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -125.053 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1398.402621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.402621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.917533 (E_RNA) where: Base-Base interactions energy: -995.707 where: short stacking energy: -399.904 Base-Backbone interact. energy: -1.273 local terms energy: -401.937210 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -75.287 flat angles C4'-P-C4' energy: -87.046 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -109.781 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1409.199929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.199929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.077938 (E_RNA) where: Base-Base interactions energy: -1007.041 where: short stacking energy: -404.364 Base-Backbone interact. energy: 2.534 local terms energy: -406.649875 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -71.198 flat angles C4'-P-C4' energy: -89.210 flat angles P-C4'-P energy: -64.766 tors. eta vs tors. theta energy: -111.271 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1359.808274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.808274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.731071 (E_RNA) where: Base-Base interactions energy: -974.888 where: short stacking energy: -407.594 Base-Backbone interact. energy: 1.197 local terms energy: -390.040055 where: bonds (distance) C4'-P energy: -68.969 bonds (distance) P-C4' energy: -73.256 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -57.274 tors. eta vs tors. theta energy: -107.147 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1333.803282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.803282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.927577 (E_RNA) where: Base-Base interactions energy: -960.448 where: short stacking energy: -365.401 Base-Backbone interact. energy: -3.311 local terms energy: -371.168754 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -68.562 flat angles C4'-P-C4' energy: -81.810 flat angles P-C4'-P energy: -53.454 tors. eta vs tors. theta energy: -104.082 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: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1257.644293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.644293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.211660 (E_RNA) where: Base-Base interactions energy: -909.237 where: short stacking energy: -350.324 Base-Backbone interact. energy: -1.201 local terms energy: -353.774233 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -68.534 flat angles C4'-P-C4' energy: -82.368 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -97.075 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1240.058270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.058270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.470541 (E_RNA) where: Base-Base interactions energy: -903.634 where: short stacking energy: -359.085 Base-Backbone interact. energy: -0.566 local terms energy: -349.269839 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -86.780 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -101.739 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1146.143064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.143064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.943436 (E_RNA) where: Base-Base interactions energy: -838.507 where: short stacking energy: -336.279 Base-Backbone interact. energy: 1.858 local terms energy: -314.294825 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -70.647 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -89.807 Dist. restrs. and SS energy: 4.800 (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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1602.791112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.791112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.853771 (E_RNA) where: Base-Base interactions energy: -1152.281 where: short stacking energy: -463.235 Base-Backbone interact. energy: -0.290 local terms energy: -453.283515 where: bonds (distance) C4'-P energy: -83.893 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -96.790 flat angles P-C4'-P energy: -70.715 tors. eta vs tors. theta energy: -127.513 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1562.128885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.128885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.696598 (E_RNA) where: Base-Base interactions energy: -1134.550 where: short stacking energy: -469.812 Base-Backbone interact. energy: 3.078 local terms energy: -431.224421 where: bonds (distance) C4'-P energy: -79.592 bonds (distance) P-C4' energy: -70.505 flat angles C4'-P-C4' energy: -87.721 flat angles P-C4'-P energy: -63.163 tors. eta vs tors. theta energy: -130.243 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1505.606408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.606408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.168909 (E_RNA) where: Base-Base interactions energy: -1073.929 where: short stacking energy: -425.018 Base-Backbone interact. energy: -1.047 local terms energy: -431.192911 where: bonds (distance) C4'-P energy: -72.103 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -97.280 flat angles P-C4'-P energy: -64.215 tors. eta vs tors. theta energy: -124.254 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1424.921606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.921606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.569446 (E_RNA) where: Base-Base interactions energy: -1022.612 where: short stacking energy: -406.002 Base-Backbone interact. energy: -0.890 local terms energy: -402.068022 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -80.444 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -110.740 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1376.351795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.351795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.784866 (E_RNA) where: Base-Base interactions energy: -979.782 where: short stacking energy: -394.724 Base-Backbone interact. energy: 4.781 local terms energy: -404.784080 where: bonds (distance) C4'-P energy: -71.014 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -91.921 flat angles P-C4'-P energy: -51.041 tors. eta vs tors. theta energy: -116.131 Dist. restrs. and SS energy: 3.433 (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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1348.074672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.074672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.560600 (E_RNA) where: Base-Base interactions energy: -971.345 where: short stacking energy: -378.079 Base-Backbone interact. energy: 1.324 local terms energy: -379.540059 where: bonds (distance) C4'-P energy: -65.699 bonds (distance) P-C4' energy: -76.503 flat angles C4'-P-C4' energy: -82.475 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -103.222 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1329.644951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.644951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.092887 (E_RNA) where: Base-Base interactions energy: -950.003 where: short stacking energy: -378.924 Base-Backbone interact. energy: -1.082 local terms energy: -379.007101 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -74.853 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -110.703 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1285.001118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.001118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.884503 (E_RNA) where: Base-Base interactions energy: -923.506 where: short stacking energy: -382.774 Base-Backbone interact. energy: 1.230 local terms energy: -370.608759 where: bonds (distance) C4'-P energy: -63.704 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -74.105 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -116.503 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1283.813235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.813235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.210605 (E_RNA) where: Base-Base interactions energy: -930.099 where: short stacking energy: -376.152 Base-Backbone interact. energy: -1.854 local terms energy: -355.258137 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -82.979 flat angles P-C4'-P energy: -46.385 tors. eta vs tors. theta energy: -103.361 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1125.271196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.271196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.748894 (E_RNA) where: Base-Base interactions energy: -779.751 where: short stacking energy: -306.067 Base-Backbone interact. energy: -0.340 local terms energy: -353.657880 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -80.392 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -77.635 Dist. restrs. and SS energy: 8.478 (S_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: -1590.644942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.644942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.457052 (E_RNA) where: Base-Base interactions energy: -1143.656 where: short stacking energy: -437.666 Base-Backbone interact. energy: -0.244 local terms energy: -450.557643 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -86.782 flat angles C4'-P-C4' energy: -90.821 flat angles P-C4'-P energy: -68.767 tors. eta vs tors. theta energy: -128.551 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1556.653007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.653007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.277993 (E_RNA) where: Base-Base interactions energy: -1106.116 where: short stacking energy: -455.950 Base-Backbone interact. energy: -0.706 local terms energy: -450.455360 where: bonds (distance) C4'-P energy: -74.206 bonds (distance) P-C4' energy: -81.452 flat angles C4'-P-C4' energy: -91.438 flat angles P-C4'-P energy: -69.911 tors. eta vs tors. theta energy: -133.449 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1505.679927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.679927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.911734 (E_RNA) where: Base-Base interactions energy: -1071.230 where: short stacking energy: -429.838 Base-Backbone interact. energy: 1.771 local terms energy: -439.451932 where: bonds (distance) C4'-P energy: -79.049 bonds (distance) P-C4' energy: -71.261 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -67.477 tors. eta vs tors. theta energy: -128.453 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1424.865830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.865830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.458655 (E_RNA) where: Base-Base interactions energy: -1015.018 where: short stacking energy: -407.895 Base-Backbone interact. energy: -0.593 local terms energy: -409.847354 where: bonds (distance) C4'-P energy: -69.605 bonds (distance) P-C4' energy: -75.777 flat angles C4'-P-C4' energy: -98.356 flat angles P-C4'-P energy: -55.705 tors. eta vs tors. theta energy: -110.404 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1404.580708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.580708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.436028 (E_RNA) where: Base-Base interactions energy: -1007.580 where: short stacking energy: -412.504 Base-Backbone interact. energy: 0.243 local terms energy: -398.099507 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -92.318 flat angles P-C4'-P energy: -67.191 tors. eta vs tors. theta energy: -109.608 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1363.297590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.297590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.817908 (E_RNA) where: Base-Base interactions energy: -973.069 where: short stacking energy: -396.064 Base-Backbone interact. energy: -1.148 local terms energy: -390.601133 where: bonds (distance) C4'-P energy: -74.113 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -56.472 tors. eta vs tors. theta energy: -107.942 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: 170 Temperature: 1.200000 Total energy: -1356.742424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.742424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.793915 (E_RNA) where: Base-Base interactions energy: -977.481 where: short stacking energy: -387.257 Base-Backbone interact. energy: 1.125 local terms energy: -381.438548 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -75.372 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -57.212 tors. eta vs tors. theta energy: -114.060 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1318.678447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.678447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.989636 (E_RNA) where: Base-Base interactions energy: -924.930 where: short stacking energy: -364.729 Base-Backbone interact. energy: -1.148 local terms energy: -393.911519 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -82.689 flat angles C4'-P-C4' energy: -95.105 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -102.365 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1262.320344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.320344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.404850 (E_RNA) where: Base-Base interactions energy: -909.971 where: short stacking energy: -366.480 Base-Backbone interact. energy: -0.627 local terms energy: -355.807155 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -72.049 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -103.560 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1138.729393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.729393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.014511 (E_RNA) where: Base-Base interactions energy: -816.581 where: short stacking energy: -320.234 Base-Backbone interact. energy: -0.483 local terms energy: -326.950624 where: bonds (distance) C4'-P energy: -66.517 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -87.190 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1577.158484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.158484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.414653 (E_RNA) where: Base-Base interactions energy: -1140.188 where: short stacking energy: -461.316 Base-Backbone interact. energy: -1.457 local terms energy: -438.768894 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -77.145 flat angles C4'-P-C4' energy: -96.755 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -127.715 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1552.649405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.649405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.948999 (E_RNA) where: Base-Base interactions energy: -1108.632 where: short stacking energy: -424.868 Base-Backbone interact. energy: 0.549 local terms energy: -445.866012 where: bonds (distance) C4'-P energy: -76.594 bonds (distance) P-C4' energy: -86.747 flat angles C4'-P-C4' energy: -92.639 flat angles P-C4'-P energy: -66.595 tors. eta vs tors. theta energy: -123.291 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1531.499239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.499239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.005599 (E_RNA) where: Base-Base interactions energy: -1090.969 where: short stacking energy: -434.662 Base-Backbone interact. energy: -0.994 local terms energy: -441.042286 where: bonds (distance) C4'-P energy: -77.720 bonds (distance) P-C4' energy: -69.944 flat angles C4'-P-C4' energy: -95.531 flat angles P-C4'-P energy: -68.430 tors. eta vs tors. theta energy: -129.417 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1416.662053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.662053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.714965 (E_RNA) where: Base-Base interactions energy: -1018.362 where: short stacking energy: -402.004 Base-Backbone interact. energy: -0.979 local terms energy: -398.373774 where: bonds (distance) C4'-P energy: -76.679 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -79.858 flat angles P-C4'-P energy: -61.121 tors. eta vs tors. theta energy: -105.867 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1391.159527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.159527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.438159 (E_RNA) where: Base-Base interactions energy: -1008.226 where: short stacking energy: -415.969 Base-Backbone interact. energy: -0.327 local terms energy: -383.885112 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -69.426 flat angles C4'-P-C4' energy: -80.986 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -118.670 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1355.672980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.672980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.325091 (E_RNA) where: Base-Base interactions energy: -993.520 where: short stacking energy: -392.301 Base-Backbone interact. energy: 0.191 local terms energy: -365.996295 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -82.196 flat angles C4'-P-C4' energy: -73.975 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -110.262 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1311.375251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.375251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.938033 (E_RNA) where: Base-Base interactions energy: -957.198 where: short stacking energy: -388.074 Base-Backbone interact. energy: -1.743 local terms energy: -354.996221 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -101.483 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1283.827646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.827646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.898820 (E_RNA) where: Base-Base interactions energy: -919.266 where: short stacking energy: -355.444 Base-Backbone interact. energy: 0.478 local terms energy: -367.110926 where: bonds (distance) C4'-P energy: -64.242 bonds (distance) P-C4' energy: -82.148 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -86.855 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1235.543273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.543273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.330832 (E_RNA) where: Base-Base interactions energy: -892.866 where: short stacking energy: -344.755 Base-Backbone interact. energy: -0.606 local terms energy: -345.858849 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -63.085 flat angles C4'-P-C4' energy: -78.668 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -98.500 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1191.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.388512 (E_RNA) where: Base-Base interactions energy: -875.712 where: short stacking energy: -351.231 Base-Backbone interact. energy: -1.590 local terms energy: -319.087012 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -93.789 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1603.962125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.962125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.395466 (E_RNA) where: Base-Base interactions energy: -1161.821 where: short stacking energy: -462.506 Base-Backbone interact. energy: -0.621 local terms energy: -441.953165 where: bonds (distance) C4'-P energy: -74.376 bonds (distance) P-C4' energy: -82.206 flat angles C4'-P-C4' energy: -95.118 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -131.367 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1565.027999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.027999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.269081 (E_RNA) where: Base-Base interactions energy: -1117.739 where: short stacking energy: -437.907 Base-Backbone interact. energy: -1.070 local terms energy: -449.460057 where: bonds (distance) C4'-P energy: -81.617 bonds (distance) P-C4' energy: -89.211 flat angles C4'-P-C4' energy: -93.791 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -127.297 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1515.373182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.373182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.320937 (E_RNA) where: Base-Base interactions energy: -1086.449 where: short stacking energy: -421.097 Base-Backbone interact. energy: -1.022 local terms energy: -430.850531 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -87.035 flat angles C4'-P-C4' energy: -87.640 flat angles P-C4'-P energy: -62.129 tors. eta vs tors. theta energy: -119.457 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1417.973516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.973516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.001307 (E_RNA) where: Base-Base interactions energy: -1009.558 where: short stacking energy: -396.420 Base-Backbone interact. energy: -3.326 local terms energy: -406.117339 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -74.481 flat angles C4'-P-C4' energy: -91.971 flat angles P-C4'-P energy: -57.120 tors. eta vs tors. theta energy: -104.853 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: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1383.126618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.126618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.002989 (E_RNA) where: Base-Base interactions energy: -1007.334 where: short stacking energy: -394.831 Base-Backbone interact. energy: -1.381 local terms energy: -375.480910 where: bonds (distance) C4'-P energy: -66.533 bonds (distance) P-C4' energy: -72.511 flat angles C4'-P-C4' energy: -84.100 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -101.750 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1361.125658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.125658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.222275 (E_RNA) where: Base-Base interactions energy: -962.434 where: short stacking energy: -379.185 Base-Backbone interact. energy: -2.148 local terms energy: -397.639788 where: bonds (distance) C4'-P energy: -72.192 bonds (distance) P-C4' energy: -79.316 flat angles C4'-P-C4' energy: -90.206 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -101.910 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: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1323.426802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.426802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.772833 (E_RNA) where: Base-Base interactions energy: -956.960 where: short stacking energy: -374.578 Base-Backbone interact. energy: -1.816 local terms energy: -366.996469 where: bonds (distance) C4'-P energy: -70.701 bonds (distance) P-C4' energy: -67.149 flat angles C4'-P-C4' energy: -81.662 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -105.978 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1274.754541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.754541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.563865 (E_RNA) where: Base-Base interactions energy: -912.698 where: short stacking energy: -370.749 Base-Backbone interact. energy: -0.598 local terms energy: -368.267820 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -71.692 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -100.681 Dist. restrs. and SS energy: 6.809 (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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1262.895474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.895474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.563172 (E_RNA) where: Base-Base interactions energy: -882.534 where: short stacking energy: -337.592 Base-Backbone interact. energy: -1.927 local terms energy: -380.102453 where: bonds (distance) C4'-P energy: -72.670 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -85.288 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -100.477 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1189.829035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.829035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.142061 (E_RNA) where: Base-Base interactions energy: -857.659 where: short stacking energy: -327.885 Base-Backbone interact. energy: -1.719 local terms energy: -341.763531 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -60.981 tors. eta vs tors. theta energy: -89.085 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1596.406905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.406905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.964602 (E_RNA) where: Base-Base interactions energy: -1134.982 where: short stacking energy: -448.139 Base-Backbone interact. energy: -1.001 local terms energy: -461.982063 where: bonds (distance) C4'-P energy: -90.123 bonds (distance) P-C4' energy: -79.681 flat angles C4'-P-C4' energy: -95.975 flat angles P-C4'-P energy: -67.018 tors. eta vs tors. theta energy: -129.185 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1552.088565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.088565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.339800 (E_RNA) where: Base-Base interactions energy: -1122.897 where: short stacking energy: -452.486 Base-Backbone interact. energy: -1.141 local terms energy: -430.302288 where: bonds (distance) C4'-P energy: -77.615 bonds (distance) P-C4' energy: -86.072 flat angles C4'-P-C4' energy: -81.853 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -129.356 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1501.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.660458 (E_RNA) where: Base-Base interactions energy: -1095.139 where: short stacking energy: -412.326 Base-Backbone interact. energy: -1.051 local terms energy: -406.470383 where: bonds (distance) C4'-P energy: -73.182 bonds (distance) P-C4' energy: -72.166 flat angles C4'-P-C4' energy: -82.576 flat angles P-C4'-P energy: -60.733 tors. eta vs tors. theta energy: -117.813 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1399.328746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.328746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.550867 (E_RNA) where: Base-Base interactions energy: -1010.921 where: short stacking energy: -413.420 Base-Backbone interact. energy: 0.994 local terms energy: -390.624328 where: bonds (distance) C4'-P energy: -78.000 bonds (distance) P-C4' energy: -70.907 flat angles C4'-P-C4' energy: -84.711 flat angles P-C4'-P energy: -55.576 tors. eta vs tors. theta energy: -101.430 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: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1396.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.859924 (E_RNA) where: Base-Base interactions energy: -995.549 where: short stacking energy: -397.462 Base-Backbone interact. energy: -0.612 local terms energy: -402.699105 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -77.356 flat angles C4'-P-C4' energy: -79.134 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -114.777 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1338.935928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.935928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.498305 (E_RNA) where: Base-Base interactions energy: -970.879 where: short stacking energy: -390.421 Base-Backbone interact. energy: 0.696 local terms energy: -373.316077 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -62.072 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -54.519 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1317.019094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.019094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.882400 (E_RNA) where: Base-Base interactions energy: -935.762 where: short stacking energy: -378.485 Base-Backbone interact. energy: -0.646 local terms energy: -382.474016 where: bonds (distance) C4'-P energy: -71.956 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -87.616 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -105.089 Dist. restrs. and SS energy: 1.863 (S_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: 173 Temperature: 1.250000 Total energy: -1281.665993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.665993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.870451 (E_RNA) where: Base-Base interactions energy: -918.935 where: short stacking energy: -358.520 Base-Backbone interact. energy: -1.227 local terms energy: -362.708365 where: bonds (distance) C4'-P energy: -67.590 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -84.752 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -99.371 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1262.416684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.416684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.157816 (E_RNA) where: Base-Base interactions energy: -903.440 where: short stacking energy: -370.070 Base-Backbone interact. energy: -1.440 local terms energy: -362.277174 where: bonds (distance) C4'-P energy: -66.612 bonds (distance) P-C4' energy: -65.757 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -97.007 Dist. restrs. and SS energy: 4.741 (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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1218.457950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.457950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.954084 (E_RNA) where: Base-Base interactions energy: -854.534 where: short stacking energy: -320.466 Base-Backbone interact. energy: 2.928 local terms energy: -368.348313 where: bonds (distance) C4'-P energy: -86.337 bonds (distance) P-C4' energy: -79.067 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -92.980 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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1592.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.718622 (E_RNA) where: Base-Base interactions energy: -1141.262 where: short stacking energy: -453.283 Base-Backbone interact. energy: -1.083 local terms energy: -450.373442 where: bonds (distance) C4'-P energy: -80.305 bonds (distance) P-C4' energy: -83.563 flat angles C4'-P-C4' energy: -92.104 flat angles P-C4'-P energy: -62.962 tors. eta vs tors. theta energy: -131.440 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: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1547.166754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.166754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.872465 (E_RNA) where: Base-Base interactions energy: -1115.895 where: short stacking energy: -431.669 Base-Backbone interact. energy: -1.906 local terms energy: -431.071236 where: bonds (distance) C4'-P energy: -89.507 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -91.697 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -130.271 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1503.371732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.371732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.503109 (E_RNA) where: Base-Base interactions energy: -1090.670 where: short stacking energy: -428.454 Base-Backbone interact. energy: -2.108 local terms energy: -413.724777 where: bonds (distance) C4'-P energy: -77.659 bonds (distance) P-C4' energy: -79.693 flat angles C4'-P-C4' energy: -87.046 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -116.079 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1412.828153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.828153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.201019 (E_RNA) where: Base-Base interactions energy: -1014.645 where: short stacking energy: -397.854 Base-Backbone interact. energy: -0.668 local terms energy: -398.888025 where: bonds (distance) C4'-P energy: -77.449 bonds (distance) P-C4' energy: -73.700 flat angles C4'-P-C4' energy: -88.781 flat angles P-C4'-P energy: -47.970 tors. eta vs tors. theta energy: -110.987 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1383.383451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.383451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.676025 (E_RNA) where: Base-Base interactions energy: -991.684 where: short stacking energy: -390.484 Base-Backbone interact. energy: -1.009 local terms energy: -393.982718 where: bonds (distance) C4'-P energy: -70.468 bonds (distance) P-C4' energy: -76.590 flat angles C4'-P-C4' energy: -81.284 flat angles P-C4'-P energy: -60.666 tors. eta vs tors. theta energy: -104.975 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1357.942674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.942674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.467021 (E_RNA) where: Base-Base interactions energy: -965.609 where: short stacking energy: -383.257 Base-Backbone interact. energy: 0.303 local terms energy: -395.160561 where: bonds (distance) C4'-P energy: -73.900 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -90.077 flat angles P-C4'-P energy: -57.954 tors. eta vs tors. theta energy: -101.982 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1336.885383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.885383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.100565 (E_RNA) where: Base-Base interactions energy: -954.179 where: short stacking energy: -374.538 Base-Backbone interact. energy: -0.675 local terms energy: -385.246562 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -90.487 flat angles P-C4'-P energy: -58.212 tors. eta vs tors. theta energy: -106.852 Dist. restrs. and SS energy: 3.215 (S_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: 174 Temperature: 1.250000 Total energy: -1270.030349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.030349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.211403 (E_RNA) where: Base-Base interactions energy: -895.404 where: short stacking energy: -372.289 Base-Backbone interact. energy: 1.739 local terms energy: -381.546280 where: bonds (distance) C4'-P energy: -75.127 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -78.400 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -105.793 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1241.449071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.449071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.758864 (E_RNA) where: Base-Base interactions energy: -887.317 where: short stacking energy: -343.076 Base-Backbone interact. energy: -0.734 local terms energy: -361.707741 where: bonds (distance) C4'-P energy: -82.507 bonds (distance) P-C4' energy: -72.217 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -92.774 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1157.903416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.903416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.933698 (E_RNA) where: Base-Base interactions energy: -840.826 where: short stacking energy: -319.198 Base-Backbone interact. energy: -0.514 local terms energy: -318.594073 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -74.957 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -90.071 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1585.101213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.101213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.355535 (E_RNA) where: Base-Base interactions energy: -1134.196 where: short stacking energy: -453.351 Base-Backbone interact. energy: -0.685 local terms energy: -450.473907 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -78.440 flat angles C4'-P-C4' energy: -93.726 flat angles P-C4'-P energy: -63.195 tors. eta vs tors. theta energy: -136.169 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1574.628572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.628572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.403720 (E_RNA) where: Base-Base interactions energy: -1118.097 where: short stacking energy: -435.857 Base-Backbone interact. energy: -0.543 local terms energy: -459.763322 where: bonds (distance) C4'-P energy: -87.045 bonds (distance) P-C4' energy: -90.934 flat angles C4'-P-C4' energy: -92.950 flat angles P-C4'-P energy: -66.917 tors. eta vs tors. theta energy: -121.918 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1499.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.207563 (E_RNA) where: Base-Base interactions energy: -1092.201 where: short stacking energy: -447.789 Base-Backbone interact. energy: -1.232 local terms energy: -409.774371 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -81.493 flat angles C4'-P-C4' energy: -89.330 flat angles P-C4'-P energy: -57.341 tors. eta vs tors. theta energy: -117.081 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1411.078447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.078447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.287565 (E_RNA) where: Base-Base interactions energy: -1030.985 where: short stacking energy: -420.522 Base-Backbone interact. energy: -0.263 local terms energy: -384.039988 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -80.324 flat angles P-C4'-P energy: -54.989 tors. eta vs tors. theta energy: -116.970 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1369.894007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.894007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.365460 (E_RNA) where: Base-Base interactions energy: -982.866 where: short stacking energy: -394.787 Base-Backbone interact. energy: -1.076 local terms energy: -386.422762 where: bonds (distance) C4'-P energy: -73.400 bonds (distance) P-C4' energy: -78.200 flat angles C4'-P-C4' energy: -86.525 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -102.637 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1359.471405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.471405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.930761 (E_RNA) where: Base-Base interactions energy: -968.208 where: short stacking energy: -404.433 Base-Backbone interact. energy: -1.651 local terms energy: -393.071697 where: bonds (distance) C4'-P energy: -82.556 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -51.819 tors. eta vs tors. theta energy: -115.084 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1326.182630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.182630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.262522 (E_RNA) where: Base-Base interactions energy: -966.371 where: short stacking energy: -381.758 Base-Backbone interact. energy: -2.461 local terms energy: -362.430939 where: bonds (distance) C4'-P energy: -62.746 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -83.243 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -97.670 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1300.291666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.291666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.780455 (E_RNA) where: Base-Base interactions energy: -946.954 where: short stacking energy: -374.583 Base-Backbone interact. energy: -1.851 local terms energy: -353.975136 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -70.974 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -98.381 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1261.551068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.551068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.529508 (E_RNA) where: Base-Base interactions energy: -891.832 where: short stacking energy: -360.431 Base-Backbone interact. energy: -1.471 local terms energy: -374.225973 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -76.201 flat angles C4'-P-C4' energy: -83.529 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -100.487 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1185.823623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.823623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.753350 (E_RNA) where: Base-Base interactions energy: -858.629 where: short stacking energy: -328.013 Base-Backbone interact. energy: 0.287 local terms energy: -331.411685 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -73.370 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -91.435 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1579.721250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.721250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.820442 (E_RNA) where: Base-Base interactions energy: -1131.728 where: short stacking energy: -457.894 Base-Backbone interact. energy: -0.765 local terms energy: -448.327492 where: bonds (distance) C4'-P energy: -77.258 bonds (distance) P-C4' energy: -78.713 flat angles C4'-P-C4' energy: -97.029 flat angles P-C4'-P energy: -64.063 tors. eta vs tors. theta energy: -131.264 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1565.325462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.325462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.550793 (E_RNA) where: Base-Base interactions energy: -1128.812 where: short stacking energy: -440.735 Base-Backbone interact. energy: -0.828 local terms energy: -437.910479 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -81.069 flat angles C4'-P-C4' energy: -98.412 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -124.182 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1491.198680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.198680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.821014 (E_RNA) where: Base-Base interactions energy: -1082.425 where: short stacking energy: -433.261 Base-Backbone interact. energy: 0.383 local terms energy: -412.778591 where: bonds (distance) C4'-P energy: -66.947 bonds (distance) P-C4' energy: -73.556 flat angles C4'-P-C4' energy: -90.706 flat angles P-C4'-P energy: -60.348 tors. eta vs tors. theta energy: -121.221 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1414.088656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.088656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.125338 (E_RNA) where: Base-Base interactions energy: -1011.250 where: short stacking energy: -412.934 Base-Backbone interact. energy: -0.690 local terms energy: -406.184846 where: bonds (distance) C4'-P energy: -75.488 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -93.975 flat angles P-C4'-P energy: -53.409 tors. eta vs tors. theta energy: -119.621 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1379.270402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.270402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.464214 (E_RNA) where: Base-Base interactions energy: -963.454 where: short stacking energy: -392.902 Base-Backbone interact. energy: -2.236 local terms energy: -414.774269 where: bonds (distance) C4'-P energy: -80.931 bonds (distance) P-C4' energy: -73.552 flat angles C4'-P-C4' energy: -86.505 flat angles P-C4'-P energy: -55.262 tors. eta vs tors. theta energy: -118.525 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1399.572468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.572468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.494642 (E_RNA) where: Base-Base interactions energy: -993.362 where: short stacking energy: -404.175 Base-Backbone interact. energy: 0.465 local terms energy: -412.191631 where: bonds (distance) C4'-P energy: -85.031 bonds (distance) P-C4' energy: -84.451 flat angles C4'-P-C4' energy: -85.412 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -108.491 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1324.078731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.078731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.777783 (E_RNA) where: Base-Base interactions energy: -939.846 where: short stacking energy: -378.578 Base-Backbone interact. energy: -0.343 local terms energy: -387.589399 where: bonds (distance) C4'-P energy: -63.417 bonds (distance) P-C4' energy: -86.329 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -52.439 tors. eta vs tors. theta energy: -107.005 Dist. restrs. and SS energy: 3.699 (S_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: 176 Temperature: 1.250000 Total energy: -1291.463656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.463656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.287673 (E_RNA) where: Base-Base interactions energy: -941.859 where: short stacking energy: -375.150 Base-Backbone interact. energy: -1.495 local terms energy: -350.933924 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -72.247 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -106.340 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1276.961923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.961923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.243190 (E_RNA) where: Base-Base interactions energy: -897.174 where: short stacking energy: -360.422 Base-Backbone interact. energy: -0.239 local terms energy: -383.830611 where: bonds (distance) C4'-P energy: -77.386 bonds (distance) P-C4' energy: -75.533 flat angles C4'-P-C4' energy: -78.691 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -109.013 Dist. restrs. and SS energy: 4.281 (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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1207.818647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.818647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.168233 (E_RNA) where: Base-Base interactions energy: -879.948 where: short stacking energy: -356.328 Base-Backbone interact. energy: 1.057 local terms energy: -331.277190 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -98.693 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1575.908375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.908375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.310923 (E_RNA) where: Base-Base interactions energy: -1138.508 where: short stacking energy: -462.264 Base-Backbone interact. energy: 0.419 local terms energy: -438.222087 where: bonds (distance) C4'-P energy: -75.673 bonds (distance) P-C4' energy: -85.732 flat angles C4'-P-C4' energy: -84.075 flat angles P-C4'-P energy: -62.938 tors. eta vs tors. theta energy: -129.805 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1568.019963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.019963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.504579 (E_RNA) where: Base-Base interactions energy: -1132.145 where: short stacking energy: -432.642 Base-Backbone interact. energy: -1.747 local terms energy: -436.613177 where: bonds (distance) C4'-P energy: -69.597 bonds (distance) P-C4' energy: -90.711 flat angles C4'-P-C4' energy: -85.215 flat angles P-C4'-P energy: -65.906 tors. eta vs tors. theta energy: -125.185 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1494.448440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.448440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.352189 (E_RNA) where: Base-Base interactions energy: -1099.213 where: short stacking energy: -428.726 Base-Backbone interact. energy: -2.775 local terms energy: -396.838101 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -82.266 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -121.022 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1388.925005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.925005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.729980 (E_RNA) where: Base-Base interactions energy: -1000.456 where: short stacking energy: -404.497 Base-Backbone interact. energy: 5.612 local terms energy: -396.885848 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -92.843 flat angles C4'-P-C4' energy: -82.259 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -105.382 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1377.566059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.566059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.185664 (E_RNA) where: Base-Base interactions energy: -963.371 where: short stacking energy: -382.561 Base-Backbone interact. energy: -2.045 local terms energy: -412.769831 where: bonds (distance) C4'-P energy: -74.016 bonds (distance) P-C4' energy: -89.828 flat angles C4'-P-C4' energy: -86.534 flat angles P-C4'-P energy: -52.944 tors. eta vs tors. theta energy: -109.448 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1368.308310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.308310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.065504 (E_RNA) where: Base-Base interactions energy: -981.486 where: short stacking energy: -408.318 Base-Backbone interact. energy: 0.085 local terms energy: -390.988557 where: bonds (distance) C4'-P energy: -69.188 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -81.757 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -112.957 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1290.736306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.736306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.320676 (E_RNA) where: Base-Base interactions energy: -926.289 where: short stacking energy: -365.052 Base-Backbone interact. energy: -2.011 local terms energy: -364.021040 where: bonds (distance) C4'-P energy: -59.382 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -49.940 tors. eta vs tors. theta energy: -100.224 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1288.781298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.781298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.086659 (E_RNA) where: Base-Base interactions energy: -924.701 where: short stacking energy: -354.802 Base-Backbone interact. energy: -0.663 local terms energy: -366.722749 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -72.672 flat angles C4'-P-C4' energy: -79.784 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1249.316830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.316830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.371273 (E_RNA) where: Base-Base interactions energy: -906.988 where: short stacking energy: -353.773 Base-Backbone interact. energy: -1.064 local terms energy: -352.319252 where: bonds (distance) C4'-P energy: -63.445 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -72.033 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -97.507 Dist. restrs. and SS energy: 11.054 (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: 177 Temperature: 1.350000 Total energy: -1222.962451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.962451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.312691 (E_RNA) where: Base-Base interactions energy: -901.307 where: short stacking energy: -343.864 Base-Backbone interact. energy: -0.072 local terms energy: -323.934056 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -80.946 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -96.979 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1581.385460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.385460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.144951 (E_RNA) where: Base-Base interactions energy: -1149.544 where: short stacking energy: -442.713 Base-Backbone interact. energy: 0.130 local terms energy: -434.730864 where: bonds (distance) C4'-P energy: -71.664 bonds (distance) P-C4' energy: -74.985 flat angles C4'-P-C4' energy: -95.782 flat angles P-C4'-P energy: -64.542 tors. eta vs tors. theta energy: -127.758 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1542.640081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.640081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.629304 (E_RNA) where: Base-Base interactions energy: -1102.108 where: short stacking energy: -457.102 Base-Backbone interact. energy: 1.325 local terms energy: -442.845434 where: bonds (distance) C4'-P energy: -82.412 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -92.822 flat angles P-C4'-P energy: -59.057 tors. eta vs tors. theta energy: -134.439 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1495.437433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.437433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.918868 (E_RNA) where: Base-Base interactions energy: -1072.655 where: short stacking energy: -420.556 Base-Backbone interact. energy: -2.950 local terms energy: -422.313584 where: bonds (distance) C4'-P energy: -76.005 bonds (distance) P-C4' energy: -76.757 flat angles C4'-P-C4' energy: -92.616 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -114.915 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1411.806221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.806221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.957216 (E_RNA) where: Base-Base interactions energy: -1009.090 where: short stacking energy: -412.607 Base-Backbone interact. energy: 2.254 local terms energy: -408.121313 where: bonds (distance) C4'-P energy: -68.170 bonds (distance) P-C4' energy: -82.137 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -61.728 tors. eta vs tors. theta energy: -114.644 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1399.976411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.976411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.478657 (E_RNA) where: Base-Base interactions energy: -1023.384 where: short stacking energy: -408.825 Base-Backbone interact. energy: 0.002 local terms energy: -382.095866 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -65.682 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -56.447 tors. eta vs tors. theta energy: -113.283 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1371.975782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.975782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.426535 (E_RNA) where: Base-Base interactions energy: -987.679 where: short stacking energy: -409.303 Base-Backbone interact. energy: 0.212 local terms energy: -385.959799 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -83.741 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -115.124 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1307.427283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.427283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.776050 (E_RNA) where: Base-Base interactions energy: -928.408 where: short stacking energy: -364.177 Base-Backbone interact. energy: 3.585 local terms energy: -384.952836 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -80.628 flat angles C4'-P-C4' energy: -81.695 flat angles P-C4'-P energy: -48.527 tors. eta vs tors. theta energy: -111.871 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1281.101888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.101888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.319738 (E_RNA) where: Base-Base interactions energy: -919.866 where: short stacking energy: -369.288 Base-Backbone interact. energy: -1.548 local terms energy: -361.905468 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -70.989 flat angles C4'-P-C4' energy: -79.160 flat angles P-C4'-P energy: -52.837 tors. eta vs tors. theta energy: -96.253 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1248.416929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.416929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.411451 (E_RNA) where: Base-Base interactions energy: -879.912 where: short stacking energy: -360.345 Base-Backbone interact. energy: -1.243 local terms energy: -370.256810 where: bonds (distance) C4'-P energy: -68.106 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -80.351 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -107.735 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1243.965215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.965215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.316611 (E_RNA) where: Base-Base interactions energy: -888.482 where: short stacking energy: -346.448 Base-Backbone interact. energy: -1.691 local terms energy: -359.143597 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -68.910 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -102.362 Dist. restrs. and SS energy: 5.351 (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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1566.378158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.378158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.914847 (E_RNA) where: Base-Base interactions energy: -1124.911 where: short stacking energy: -441.034 Base-Backbone interact. energy: 0.338 local terms energy: -445.342064 where: bonds (distance) C4'-P energy: -78.474 bonds (distance) P-C4' energy: -82.989 flat angles C4'-P-C4' energy: -98.820 flat angles P-C4'-P energy: -63.114 tors. eta vs tors. theta energy: -121.945 Dist. restrs. and SS energy: 3.537 (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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1532.801434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.801434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.572935 (E_RNA) where: Base-Base interactions energy: -1090.650 where: short stacking energy: -448.905 Base-Backbone interact. energy: 1.915 local terms energy: -445.837906 where: bonds (distance) C4'-P energy: -72.476 bonds (distance) P-C4' energy: -78.560 flat angles C4'-P-C4' energy: -97.108 flat angles P-C4'-P energy: -67.155 tors. eta vs tors. theta energy: -130.539 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1489.046024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.046024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.994765 (E_RNA) where: Base-Base interactions energy: -1060.632 where: short stacking energy: -420.418 Base-Backbone interact. energy: -1.002 local terms energy: -431.360930 where: bonds (distance) C4'-P energy: -79.046 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -90.002 flat angles P-C4'-P energy: -65.474 tors. eta vs tors. theta energy: -118.647 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1402.235450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.235450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.535917 (E_RNA) where: Base-Base interactions energy: -999.144 where: short stacking energy: -411.136 Base-Backbone interact. energy: 1.007 local terms energy: -409.399175 where: bonds (distance) C4'-P energy: -74.137 bonds (distance) P-C4' energy: -80.970 flat angles C4'-P-C4' energy: -90.414 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -114.268 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1390.440879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.440879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.227555 (E_RNA) where: Base-Base interactions energy: -997.854 where: short stacking energy: -413.512 Base-Backbone interact. energy: -1.234 local terms energy: -394.140027 where: bonds (distance) C4'-P energy: -77.714 bonds (distance) P-C4' energy: -63.742 flat angles C4'-P-C4' energy: -88.513 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -108.469 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1325.565234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.565234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.473695 (E_RNA) where: Base-Base interactions energy: -945.244 where: short stacking energy: -376.046 Base-Backbone interact. energy: -1.958 local terms energy: -380.272117 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -77.709 flat angles C4'-P-C4' energy: -85.067 flat angles P-C4'-P energy: -55.905 tors. eta vs tors. theta energy: -105.832 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1317.824817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.824817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.156966 (E_RNA) where: Base-Base interactions energy: -949.438 where: short stacking energy: -368.530 Base-Backbone interact. energy: -0.655 local terms energy: -369.063267 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -110.289 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1301.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.655607 (E_RNA) where: Base-Base interactions energy: -953.468 where: short stacking energy: -380.789 Base-Backbone interact. energy: -0.516 local terms energy: -352.671595 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -105.015 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1250.959811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.959811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.104371 (E_RNA) where: Base-Base interactions energy: -905.100 where: short stacking energy: -358.945 Base-Backbone interact. energy: -1.570 local terms energy: -349.434930 where: bonds (distance) C4'-P energy: -67.271 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -82.218 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -87.494 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1221.694750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.694750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.656294 (E_RNA) where: Base-Base interactions energy: -886.295 where: short stacking energy: -344.293 Base-Backbone interact. energy: -1.954 local terms energy: -343.406914 where: bonds (distance) C4'-P energy: -68.716 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -76.474 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -88.282 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1569.502386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.502386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.215623 (E_RNA) where: Base-Base interactions energy: -1130.749 where: short stacking energy: -441.357 Base-Backbone interact. energy: 3.642 local terms energy: -445.108968 where: bonds (distance) C4'-P energy: -73.129 bonds (distance) P-C4' energy: -82.875 flat angles C4'-P-C4' energy: -90.259 flat angles P-C4'-P energy: -73.527 tors. eta vs tors. theta energy: -125.320 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1535.521566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.521566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.329169 (E_RNA) where: Base-Base interactions energy: -1105.817 where: short stacking energy: -455.270 Base-Backbone interact. energy: 3.540 local terms energy: -434.052077 where: bonds (distance) C4'-P energy: -75.243 bonds (distance) P-C4' energy: -85.451 flat angles C4'-P-C4' energy: -87.664 flat angles P-C4'-P energy: -60.842 tors. eta vs tors. theta energy: -124.851 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1517.454830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.454830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.148574 (E_RNA) where: Base-Base interactions energy: -1106.029 where: short stacking energy: -435.823 Base-Backbone interact. energy: -2.000 local terms energy: -413.119957 where: bonds (distance) C4'-P energy: -76.240 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -84.934 flat angles P-C4'-P energy: -64.998 tors. eta vs tors. theta energy: -119.333 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1425.706047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.706047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.177520 (E_RNA) where: Base-Base interactions energy: -1039.514 where: short stacking energy: -422.171 Base-Backbone interact. energy: -3.214 local terms energy: -387.449025 where: bonds (distance) C4'-P energy: -60.150 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -87.881 flat angles P-C4'-P energy: -58.478 tors. eta vs tors. theta energy: -112.827 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: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1389.587364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.587364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.166622 (E_RNA) where: Base-Base interactions energy: -1014.462 where: short stacking energy: -404.911 Base-Backbone interact. energy: 0.018 local terms energy: -379.722345 where: bonds (distance) C4'-P energy: -69.335 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -86.034 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -106.617 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1321.799774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.799774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.729390 (E_RNA) where: Base-Base interactions energy: -950.006 where: short stacking energy: -369.668 Base-Backbone interact. energy: 1.076 local terms energy: -374.799258 where: bonds (distance) C4'-P energy: -71.480 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -89.279 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -98.481 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1299.946826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.946826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.594286 (E_RNA) where: Base-Base interactions energy: -950.840 where: short stacking energy: -363.448 Base-Backbone interact. energy: 6.348 local terms energy: -360.102433 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -75.935 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -87.519 Dist. restrs. and SS energy: 4.647 (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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1265.910953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.910953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.105873 (E_RNA) where: Base-Base interactions energy: -898.030 where: short stacking energy: -347.826 Base-Backbone interact. energy: -0.019 local terms energy: -372.057336 where: bonds (distance) C4'-P energy: -62.991 bonds (distance) P-C4' energy: -78.471 flat angles C4'-P-C4' energy: -77.043 flat angles P-C4'-P energy: -51.023 tors. eta vs tors. theta energy: -102.530 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1295.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.924484 (E_RNA) where: Base-Base interactions energy: -943.562 where: short stacking energy: -370.233 Base-Backbone interact. energy: 1.407 local terms energy: -354.769536 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -83.072 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -109.460 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1214.356620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.356620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.376592 (E_RNA) where: Base-Base interactions energy: -862.409 where: short stacking energy: -349.661 Base-Backbone interact. energy: -0.031 local terms energy: -353.937182 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -80.875 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -99.864 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1563.464643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.464643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.314678 (E_RNA) where: Base-Base interactions energy: -1117.111 where: short stacking energy: -442.180 Base-Backbone interact. energy: 0.468 local terms energy: -448.672287 where: bonds (distance) C4'-P energy: -85.426 bonds (distance) P-C4' energy: -84.953 flat angles C4'-P-C4' energy: -92.770 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -125.704 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1532.064643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.064643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.673648 (E_RNA) where: Base-Base interactions energy: -1100.184 where: short stacking energy: -429.873 Base-Backbone interact. energy: -0.308 local terms energy: -432.182123 where: bonds (distance) C4'-P energy: -73.686 bonds (distance) P-C4' energy: -80.966 flat angles C4'-P-C4' energy: -91.672 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -126.352 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: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1483.950993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.950993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.749563 (E_RNA) where: Base-Base interactions energy: -1081.857 where: short stacking energy: -422.853 Base-Backbone interact. energy: 0.876 local terms energy: -404.768663 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -75.074 flat angles C4'-P-C4' energy: -90.336 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -114.209 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1421.728021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.728021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.716573 (E_RNA) where: Base-Base interactions energy: -1022.803 where: short stacking energy: -408.464 Base-Backbone interact. energy: -1.641 local terms energy: -405.272647 where: bonds (distance) C4'-P energy: -76.305 bonds (distance) P-C4' energy: -69.703 flat angles C4'-P-C4' energy: -90.571 flat angles P-C4'-P energy: -61.153 tors. eta vs tors. theta energy: -107.541 Dist. restrs. and SS energy: 7.989 (S_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: 181 Temperature: 1.100000 Total energy: -1403.118317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.118317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.389367 (E_RNA) where: Base-Base interactions energy: -988.846 where: short stacking energy: -387.530 Base-Backbone interact. energy: -1.472 local terms energy: -418.071352 where: bonds (distance) C4'-P energy: -80.330 bonds (distance) P-C4' energy: -77.047 flat angles C4'-P-C4' energy: -86.107 flat angles P-C4'-P energy: -62.207 tors. eta vs tors. theta energy: -112.381 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1335.584973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.584973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.176085 (E_RNA) where: Base-Base interactions energy: -958.241 where: short stacking energy: -374.005 Base-Backbone interact. energy: 2.165 local terms energy: -382.100596 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -88.623 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -103.150 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1291.447211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.447211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.601586 (E_RNA) where: Base-Base interactions energy: -937.829 where: short stacking energy: -361.676 Base-Backbone interact. energy: 3.399 local terms energy: -358.171308 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -76.451 flat angles C4'-P-C4' energy: -82.863 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -87.508 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: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1289.937665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.937665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.855884 (E_RNA) where: Base-Base interactions energy: -915.666 where: short stacking energy: -339.790 Base-Backbone interact. energy: -0.601 local terms energy: -374.589242 where: bonds (distance) C4'-P energy: -73.358 bonds (distance) P-C4' energy: -79.175 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -51.673 tors. eta vs tors. theta energy: -92.513 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1245.253094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.253094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.605312 (E_RNA) where: Base-Base interactions energy: -905.488 where: short stacking energy: -352.312 Base-Backbone interact. energy: 1.345 local terms energy: -345.462725 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -91.602 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1217.562883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.562883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.132131 (E_RNA) where: Base-Base interactions energy: -885.609 where: short stacking energy: -351.061 Base-Backbone interact. energy: -2.495 local terms energy: -336.028567 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -96.659 Dist. restrs. and SS energy: 6.569 (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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1564.822609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.822609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.973226 (E_RNA) where: Base-Base interactions energy: -1118.684 where: short stacking energy: -442.579 Base-Backbone interact. energy: -2.492 local terms energy: -447.797430 where: bonds (distance) C4'-P energy: -82.651 bonds (distance) P-C4' energy: -83.415 flat angles C4'-P-C4' energy: -89.131 flat angles P-C4'-P energy: -64.486 tors. eta vs tors. theta energy: -128.115 Dist. restrs. and SS energy: 4.151 (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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1547.221284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.221284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.810889 (E_RNA) where: Base-Base interactions energy: -1111.752 where: short stacking energy: -449.835 Base-Backbone interact. energy: -1.015 local terms energy: -435.043132 where: bonds (distance) C4'-P energy: -79.104 bonds (distance) P-C4' energy: -73.356 flat angles C4'-P-C4' energy: -92.581 flat angles P-C4'-P energy: -60.237 tors. eta vs tors. theta energy: -129.765 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: 182 Temperature: 1.000000 Total energy: -1464.656477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.656477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.366728 (E_RNA) where: Base-Base interactions energy: -1022.390 where: short stacking energy: -432.940 Base-Backbone interact. energy: -0.186 local terms energy: -445.977008 where: bonds (distance) C4'-P energy: -79.207 bonds (distance) P-C4' energy: -81.720 flat angles C4'-P-C4' energy: -94.937 flat angles P-C4'-P energy: -70.347 tors. eta vs tors. theta energy: -119.766 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1469.235159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.235159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.058388 (E_RNA) where: Base-Base interactions energy: -1053.819 where: short stacking energy: -422.487 Base-Backbone interact. energy: 0.023 local terms energy: -418.262739 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -82.379 flat angles C4'-P-C4' energy: -83.238 flat angles P-C4'-P energy: -56.116 tors. eta vs tors. theta energy: -124.147 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1393.636248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.636248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.712421 (E_RNA) where: Base-Base interactions energy: -997.770 where: short stacking energy: -408.860 Base-Backbone interact. energy: -0.955 local terms energy: -398.986614 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -77.283 flat angles C4'-P-C4' energy: -77.777 flat angles P-C4'-P energy: -60.587 tors. eta vs tors. theta energy: -113.297 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1351.038391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.038391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.942784 (E_RNA) where: Base-Base interactions energy: -964.788 where: short stacking energy: -398.644 Base-Backbone interact. energy: 0.478 local terms energy: -390.633084 where: bonds (distance) C4'-P energy: -74.806 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -84.876 flat angles P-C4'-P energy: -62.273 tors. eta vs tors. theta energy: -107.548 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1277.317417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.317417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.887498 (E_RNA) where: Base-Base interactions energy: -946.047 where: short stacking energy: -357.867 Base-Backbone interact. energy: -0.717 local terms energy: -331.123618 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -83.189 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -90.660 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1295.785568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.785568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.442775 (E_RNA) where: Base-Base interactions energy: -954.749 where: short stacking energy: -377.553 Base-Backbone interact. energy: -0.761 local terms energy: -341.933122 where: bonds (distance) C4'-P energy: -68.564 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -72.051 flat angles P-C4'-P energy: -55.508 tors. eta vs tors. theta energy: -93.862 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1229.864406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.864406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.773589 (E_RNA) where: Base-Base interactions energy: -875.690 where: short stacking energy: -340.680 Base-Backbone interact. energy: -1.633 local terms energy: -358.451145 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -78.918 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -96.842 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1203.926440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.926440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.939829 (E_RNA) where: Base-Base interactions energy: -864.415 where: short stacking energy: -329.104 Base-Backbone interact. energy: 2.013 local terms energy: -345.538142 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -78.381 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -89.154 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1562.553827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.553827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.532364 (E_RNA) where: Base-Base interactions energy: -1114.878 where: short stacking energy: -446.717 Base-Backbone interact. energy: -2.354 local terms energy: -449.299852 where: bonds (distance) C4'-P energy: -81.709 bonds (distance) P-C4' energy: -87.310 flat angles C4'-P-C4' energy: -91.038 flat angles P-C4'-P energy: -57.229 tors. eta vs tors. theta energy: -132.014 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1534.167135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.167135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.540251 (E_RNA) where: Base-Base interactions energy: -1088.657 where: short stacking energy: -441.841 Base-Backbone interact. energy: 0.012 local terms energy: -445.895106 where: bonds (distance) C4'-P energy: -82.615 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -94.157 flat angles P-C4'-P energy: -71.291 tors. eta vs tors. theta energy: -132.584 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: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1460.352134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.352134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.447448 (E_RNA) where: Base-Base interactions energy: -1024.999 where: short stacking energy: -427.253 Base-Backbone interact. energy: -2.448 local terms energy: -435.000520 where: bonds (distance) C4'-P energy: -86.740 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -91.019 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -120.209 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1479.372547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.372547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.576211 (E_RNA) where: Base-Base interactions energy: -1074.671 where: short stacking energy: -421.933 Base-Backbone interact. energy: -0.957 local terms energy: -407.947944 where: bonds (distance) C4'-P energy: -68.296 bonds (distance) P-C4' energy: -79.384 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -63.055 tors. eta vs tors. theta energy: -111.490 Dist. restrs. and SS energy: 4.204 (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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1426.843214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.843214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.305416 (E_RNA) where: Base-Base interactions energy: -1018.236 where: short stacking energy: -430.474 Base-Backbone interact. energy: -1.888 local terms energy: -412.182224 where: bonds (distance) C4'-P energy: -70.718 bonds (distance) P-C4' energy: -79.348 flat angles C4'-P-C4' energy: -83.934 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -118.436 Dist. restrs. and SS energy: 5.462 (S_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: 183 Temperature: 1.150000 Total energy: -1363.489277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.489277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.594141 (E_RNA) where: Base-Base interactions energy: -981.156 where: short stacking energy: -384.832 Base-Backbone interact. energy: -0.708 local terms energy: -383.729919 where: bonds (distance) C4'-P energy: -69.144 bonds (distance) P-C4' energy: -70.947 flat angles C4'-P-C4' energy: -88.785 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -104.108 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1285.207082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.207082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.981989 (E_RNA) where: Base-Base interactions energy: -924.173 where: short stacking energy: -387.766 Base-Backbone interact. energy: -1.468 local terms energy: -361.340956 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -73.798 flat angles P-C4'-P energy: -58.217 tors. eta vs tors. theta energy: -104.216 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1269.539316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.539316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.447693 (E_RNA) where: Base-Base interactions energy: -913.343 where: short stacking energy: -342.729 Base-Backbone interact. energy: -0.713 local terms energy: -356.391972 where: bonds (distance) C4'-P energy: -75.527 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -80.703 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -87.253 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1256.309434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.309434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.678155 (E_RNA) where: Base-Base interactions energy: -894.897 where: short stacking energy: -353.886 Base-Backbone interact. energy: -1.597 local terms energy: -361.185128 where: bonds (distance) C4'-P energy: -68.582 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -70.641 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -101.926 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: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1242.883990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.883990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.691554 (E_RNA) where: Base-Base interactions energy: -898.278 where: short stacking energy: -334.226 Base-Backbone interact. energy: -1.032 local terms energy: -345.381255 where: bonds (distance) C4'-P energy: -73.700 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -68.454 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -95.897 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1585.655773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.655773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.606796 (E_RNA) where: Base-Base interactions energy: -1154.735 where: short stacking energy: -457.274 Base-Backbone interact. energy: 0.026 local terms energy: -432.898267 where: bonds (distance) C4'-P energy: -77.439 bonds (distance) P-C4' energy: -80.533 flat angles C4'-P-C4' energy: -87.072 flat angles P-C4'-P energy: -64.269 tors. eta vs tors. theta energy: -123.585 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1540.182606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.182606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.709206 (E_RNA) where: Base-Base interactions energy: -1101.077 where: short stacking energy: -437.397 Base-Backbone interact. energy: -1.198 local terms energy: -439.434019 where: bonds (distance) C4'-P energy: -87.827 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -95.857 flat angles P-C4'-P energy: -56.831 tors. eta vs tors. theta energy: -124.831 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1492.346437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.346437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.440927 (E_RNA) where: Base-Base interactions energy: -1056.317 where: short stacking energy: -423.054 Base-Backbone interact. energy: -0.722 local terms energy: -438.401237 where: bonds (distance) C4'-P energy: -65.529 bonds (distance) P-C4' energy: -91.895 flat angles C4'-P-C4' energy: -90.369 flat angles P-C4'-P energy: -70.226 tors. eta vs tors. theta energy: -120.382 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: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1493.465010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.465010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.091387 (E_RNA) where: Base-Base interactions energy: -1072.872 where: short stacking energy: -408.430 Base-Backbone interact. energy: -0.693 local terms energy: -426.526470 where: bonds (distance) C4'-P energy: -78.482 bonds (distance) P-C4' energy: -77.713 flat angles C4'-P-C4' energy: -91.395 flat angles P-C4'-P energy: -62.680 tors. eta vs tors. theta energy: -116.257 Dist. restrs. and SS energy: 6.626 (S_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: 184 Temperature: 1.100000 Total energy: -1412.423645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.423645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.279603 (E_RNA) where: Base-Base interactions energy: -1020.161 where: short stacking energy: -413.196 Base-Backbone interact. energy: -1.566 local terms energy: -392.553016 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -73.680 flat angles C4'-P-C4' energy: -88.786 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -110.999 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1357.092517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.092517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.374673 (E_RNA) where: Base-Base interactions energy: -973.228 where: short stacking energy: -387.143 Base-Backbone interact. energy: 0.041 local terms energy: -389.188069 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -85.647 flat angles P-C4'-P energy: -69.786 tors. eta vs tors. theta energy: -107.157 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1268.085560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.085560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.058091 (E_RNA) where: Base-Base interactions energy: -925.116 where: short stacking energy: -363.187 Base-Backbone interact. energy: 0.803 local terms energy: -347.745055 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -76.316 flat angles P-C4'-P energy: -54.447 tors. eta vs tors. theta energy: -93.097 Dist. restrs. and SS energy: 3.973 (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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1273.575984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.575984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.657721 (E_RNA) where: Base-Base interactions energy: -924.983 where: short stacking energy: -369.672 Base-Backbone interact. energy: -1.246 local terms energy: -350.428874 where: bonds (distance) C4'-P energy: -68.824 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -101.971 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1259.463847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.463847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.878144 (E_RNA) where: Base-Base interactions energy: -888.039 where: short stacking energy: -343.881 Base-Backbone interact. energy: -0.802 local terms energy: -373.037627 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -84.266 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -100.604 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1265.596180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.596180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.878508 (E_RNA) where: Base-Base interactions energy: -918.452 where: short stacking energy: -363.805 Base-Backbone interact. energy: 0.166 local terms energy: -351.592228 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -88.938 flat angles P-C4'-P energy: -57.363 tors. eta vs tors. theta energy: -103.602 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1587.979176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.979176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.032447 (E_RNA) where: Base-Base interactions energy: -1140.960 where: short stacking energy: -452.334 Base-Backbone interact. energy: -0.604 local terms energy: -447.468785 where: bonds (distance) C4'-P energy: -79.681 bonds (distance) P-C4' energy: -77.650 flat angles C4'-P-C4' energy: -95.986 flat angles P-C4'-P energy: -65.476 tors. eta vs tors. theta energy: -128.676 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1543.444060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.444060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.917946 (E_RNA) where: Base-Base interactions energy: -1113.567 where: short stacking energy: -456.063 Base-Backbone interact. energy: -1.201 local terms energy: -429.149461 where: bonds (distance) C4'-P energy: -72.897 bonds (distance) P-C4' energy: -76.798 flat angles C4'-P-C4' energy: -91.880 flat angles P-C4'-P energy: -58.009 tors. eta vs tors. theta energy: -129.566 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: 185 Temperature: 1.000000 Total energy: -1480.197828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.197828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.251029 (E_RNA) where: Base-Base interactions energy: -1054.012 where: short stacking energy: -432.591 Base-Backbone interact. energy: 0.558 local terms energy: -430.936279 where: bonds (distance) C4'-P energy: -79.866 bonds (distance) P-C4' energy: -81.270 flat angles C4'-P-C4' energy: -91.147 flat angles P-C4'-P energy: -56.066 tors. eta vs tors. theta energy: -122.587 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1477.270968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.270968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.439665 (E_RNA) where: Base-Base interactions energy: -1086.741 where: short stacking energy: -423.546 Base-Backbone interact. energy: -0.831 local terms energy: -392.867376 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -85.235 flat angles P-C4'-P energy: -65.335 tors. eta vs tors. theta energy: -107.629 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1381.393147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.393147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.891360 (E_RNA) where: Base-Base interactions energy: -975.165 where: short stacking energy: -383.080 Base-Backbone interact. energy: -0.424 local terms energy: -407.303046 where: bonds (distance) C4'-P energy: -83.371 bonds (distance) P-C4' energy: -73.676 flat angles C4'-P-C4' energy: -85.356 flat angles P-C4'-P energy: -57.157 tors. eta vs tors. theta energy: -107.744 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1352.856497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.856497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.965518 (E_RNA) where: Base-Base interactions energy: -958.271 where: short stacking energy: -383.113 Base-Backbone interact. energy: -1.212 local terms energy: -398.482481 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -86.141 flat angles P-C4'-P energy: -55.609 tors. eta vs tors. theta energy: -109.405 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1311.412070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.412070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.826232 (E_RNA) where: Base-Base interactions energy: -926.034 where: short stacking energy: -366.336 Base-Backbone interact. energy: -0.181 local terms energy: -390.610676 where: bonds (distance) C4'-P energy: -75.255 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -79.110 flat angles P-C4'-P energy: -60.576 tors. eta vs tors. theta energy: -108.502 Dist. restrs. and SS energy: 5.414 (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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1273.012498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.012498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.066866 (E_RNA) where: Base-Base interactions energy: -922.690 where: short stacking energy: -370.856 Base-Backbone interact. energy: 0.770 local terms energy: -357.146930 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -86.258 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -100.372 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1245.273711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.273711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.581960 (E_RNA) where: Base-Base interactions energy: -898.265 where: short stacking energy: -371.794 Base-Backbone interact. energy: -1.148 local terms energy: -350.169068 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -61.031 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -104.072 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1205.222738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.222738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.580001 (E_RNA) where: Base-Base interactions energy: -868.969 where: short stacking energy: -355.100 Base-Backbone interact. energy: 0.563 local terms energy: -344.173654 where: bonds (distance) C4'-P energy: -61.805 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -103.091 Dist. restrs. and SS energy: 7.357 (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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1565.259826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.259826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.830664 (E_RNA) where: Base-Base interactions energy: -1136.462 where: short stacking energy: -449.460 Base-Backbone interact. energy: 0.614 local terms energy: -431.983137 where: bonds (distance) C4'-P energy: -78.705 bonds (distance) P-C4' energy: -81.285 flat angles C4'-P-C4' energy: -91.157 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -120.266 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1541.718086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.718086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.688710 (E_RNA) where: Base-Base interactions energy: -1097.238 where: short stacking energy: -431.225 Base-Backbone interact. energy: -1.122 local terms energy: -444.329067 where: bonds (distance) C4'-P energy: -78.792 bonds (distance) P-C4' energy: -89.161 flat angles C4'-P-C4' energy: -90.300 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -122.373 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: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1479.239503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.239503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.009369 (E_RNA) where: Base-Base interactions energy: -1053.762 where: short stacking energy: -413.287 Base-Backbone interact. energy: 1.222 local terms energy: -430.470231 where: bonds (distance) C4'-P energy: -77.722 bonds (distance) P-C4' energy: -81.492 flat angles C4'-P-C4' energy: -92.646 flat angles P-C4'-P energy: -67.075 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1442.520635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.520635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.709966 (E_RNA) where: Base-Base interactions energy: -1036.404 where: short stacking energy: -417.140 Base-Backbone interact. energy: -1.972 local terms energy: -406.333952 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -80.446 flat angles C4'-P-C4' energy: -83.913 flat angles P-C4'-P energy: -62.406 tors. eta vs tors. theta energy: -119.040 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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1351.372223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.372223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.551293 (E_RNA) where: Base-Base interactions energy: -964.853 where: short stacking energy: -386.960 Base-Backbone interact. energy: -0.804 local terms energy: -388.894759 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -80.649 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -99.155 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1358.483200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.483200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.785196 (E_RNA) where: Base-Base interactions energy: -968.578 where: short stacking energy: -390.383 Base-Backbone interact. energy: -1.147 local terms energy: -394.060089 where: bonds (distance) C4'-P energy: -76.439 bonds (distance) P-C4' energy: -69.093 flat angles C4'-P-C4' energy: -84.092 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -104.790 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1306.508232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.508232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.821793 (E_RNA) where: Base-Base interactions energy: -927.365 where: short stacking energy: -380.727 Base-Backbone interact. energy: -1.126 local terms energy: -382.331338 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -64.667 flat angles C4'-P-C4' energy: -84.805 flat angles P-C4'-P energy: -57.013 tors. eta vs tors. theta energy: -101.276 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1278.503470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.503470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.408952 (E_RNA) where: Base-Base interactions energy: -933.016 where: short stacking energy: -373.898 Base-Backbone interact. energy: 3.860 local terms energy: -355.253190 where: bonds (distance) C4'-P energy: -72.424 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -100.700 Dist. restrs. and SS energy: 5.905 (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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1273.013429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.013429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.559552 (E_RNA) where: Base-Base interactions energy: -917.131 where: short stacking energy: -373.278 Base-Backbone interact. energy: 0.585 local terms energy: -359.013944 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -74.671 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -114.828 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1229.887030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.887030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.736844 (E_RNA) where: Base-Base interactions energy: -889.707 where: short stacking energy: -349.714 Base-Backbone interact. energy: -1.372 local terms energy: -343.739408 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -66.009 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -93.289 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1565.362327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.362327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.989830 (E_RNA) where: Base-Base interactions energy: -1136.480 where: short stacking energy: -444.584 Base-Backbone interact. energy: -1.814 local terms energy: -427.695566 where: bonds (distance) C4'-P energy: -73.045 bonds (distance) P-C4' energy: -77.756 flat angles C4'-P-C4' energy: -97.115 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -123.188 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1548.746978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.746978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.832126 (E_RNA) where: Base-Base interactions energy: -1097.443 where: short stacking energy: -443.996 Base-Backbone interact. energy: 0.132 local terms energy: -452.520868 where: bonds (distance) C4'-P energy: -82.708 bonds (distance) P-C4' energy: -84.689 flat angles C4'-P-C4' energy: -87.595 flat angles P-C4'-P energy: -68.687 tors. eta vs tors. theta energy: -128.842 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1502.504076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.504076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.714634 (E_RNA) where: Base-Base interactions energy: -1076.335 where: short stacking energy: -421.933 Base-Backbone interact. energy: 0.187 local terms energy: -430.566832 where: bonds (distance) C4'-P energy: -72.294 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -103.481 flat angles P-C4'-P energy: -62.120 tors. eta vs tors. theta energy: -119.991 Dist. restrs. and SS energy: 4.211 (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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1447.677835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.677835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.882356 (E_RNA) where: Base-Base interactions energy: -1042.359 where: short stacking energy: -420.503 Base-Backbone interact. energy: -2.268 local terms energy: -405.255778 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -76.386 flat angles C4'-P-C4' energy: -91.789 flat angles P-C4'-P energy: -55.914 tors. eta vs tors. theta energy: -114.172 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: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1397.005139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.005139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.021838 (E_RNA) where: Base-Base interactions energy: -1010.121 where: short stacking energy: -420.370 Base-Backbone interact. energy: -0.662 local terms energy: -389.238176 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -73.894 flat angles C4'-P-C4' energy: -84.447 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -113.494 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1349.288071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.288071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.276489 (E_RNA) where: Base-Base interactions energy: -958.945 where: short stacking energy: -394.590 Base-Backbone interact. energy: -0.604 local terms energy: -393.727344 where: bonds (distance) C4'-P energy: -62.925 bonds (distance) P-C4' energy: -71.159 flat angles C4'-P-C4' energy: -97.204 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -108.920 Dist. restrs. and SS energy: 3.988 (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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1300.569167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.569167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.894171 (E_RNA) where: Base-Base interactions energy: -924.786 where: short stacking energy: -366.388 Base-Backbone interact. energy: -0.225 local terms energy: -376.882929 where: bonds (distance) C4'-P energy: -74.477 bonds (distance) P-C4' energy: -70.668 flat angles C4'-P-C4' energy: -91.924 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -98.019 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1253.881886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.881886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.352505 (E_RNA) where: Base-Base interactions energy: -907.719 where: short stacking energy: -353.912 Base-Backbone interact. energy: -2.649 local terms energy: -349.984769 where: bonds (distance) C4'-P energy: -56.507 bonds (distance) P-C4' energy: -61.772 flat angles C4'-P-C4' energy: -87.195 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -91.453 Dist. restrs. and SS energy: 6.471 (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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1266.403723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.403723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.929091 (E_RNA) where: Base-Base interactions energy: -938.625 where: short stacking energy: -370.472 Base-Backbone interact. energy: -1.789 local terms energy: -328.514214 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -101.324 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1225.504440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.504440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.644659 (E_RNA) where: Base-Base interactions energy: -900.953 where: short stacking energy: -351.193 Base-Backbone interact. energy: 1.458 local terms energy: -327.149466 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -101.539 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: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1546.377654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.377654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.550487 (E_RNA) where: Base-Base interactions energy: -1102.583 where: short stacking energy: -455.202 Base-Backbone interact. energy: -0.523 local terms energy: -444.443917 where: bonds (distance) C4'-P energy: -83.675 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -97.466 flat angles P-C4'-P energy: -54.883 tors. eta vs tors. theta energy: -129.070 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1544.242399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.242399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.525486 (E_RNA) where: Base-Base interactions energy: -1109.201 where: short stacking energy: -460.515 Base-Backbone interact. energy: 1.845 local terms energy: -438.169892 where: bonds (distance) C4'-P energy: -77.589 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -102.141 flat angles P-C4'-P energy: -59.229 tors. eta vs tors. theta energy: -129.005 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1475.146285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.146285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.929955 (E_RNA) where: Base-Base interactions energy: -1041.594 where: short stacking energy: -401.124 Base-Backbone interact. energy: -1.498 local terms energy: -433.838314 where: bonds (distance) C4'-P energy: -80.801 bonds (distance) P-C4' energy: -82.411 flat angles C4'-P-C4' energy: -89.478 flat angles P-C4'-P energy: -62.083 tors. eta vs tors. theta energy: -119.065 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1450.175323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.175323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.769395 (E_RNA) where: Base-Base interactions energy: -1042.671 where: short stacking energy: -394.068 Base-Backbone interact. energy: -1.649 local terms energy: -409.449103 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -88.428 flat angles C4'-P-C4' energy: -90.778 flat angles P-C4'-P energy: -64.749 tors. eta vs tors. theta energy: -105.214 Dist. restrs. and SS energy: 3.594 (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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1408.020920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.020920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.559948 (E_RNA) where: Base-Base interactions energy: -1020.887 where: short stacking energy: -417.294 Base-Backbone interact. energy: -0.155 local terms energy: -390.518050 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -89.074 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -121.079 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1336.790266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.790266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.574721 (E_RNA) where: Base-Base interactions energy: -973.730 where: short stacking energy: -388.120 Base-Backbone interact. energy: 0.080 local terms energy: -369.924278 where: bonds (distance) C4'-P energy: -77.516 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -55.488 tors. eta vs tors. theta energy: -104.584 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1309.292422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.292422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.894218 (E_RNA) where: Base-Base interactions energy: -926.488 where: short stacking energy: -352.663 Base-Backbone interact. energy: 1.648 local terms energy: -389.054382 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -87.431 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -96.991 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1281.463981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.463981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.546564 (E_RNA) where: Base-Base interactions energy: -930.532 where: short stacking energy: -369.213 Base-Backbone interact. energy: -0.998 local terms energy: -352.016762 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -112.765 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1283.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.481005 (E_RNA) where: Base-Base interactions energy: -927.243 where: short stacking energy: -385.388 Base-Backbone interact. energy: -0.278 local terms energy: -358.959864 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -88.428 flat angles P-C4'-P energy: -50.497 tors. eta vs tors. theta energy: -100.889 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1212.366046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.366046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.956771 (E_RNA) where: Base-Base interactions energy: -873.439 where: short stacking energy: -349.152 Base-Backbone interact. energy: -0.726 local terms energy: -342.791725 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -96.752 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1590.944891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.944891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.983285 (E_RNA) where: Base-Base interactions energy: -1136.376 where: short stacking energy: -453.845 Base-Backbone interact. energy: -0.960 local terms energy: -455.505604 where: bonds (distance) C4'-P energy: -81.272 bonds (distance) P-C4' energy: -83.828 flat angles C4'-P-C4' energy: -90.676 flat angles P-C4'-P energy: -67.122 tors. eta vs tors. theta energy: -132.608 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1560.496475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.496475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.489989 (E_RNA) where: Base-Base interactions energy: -1112.847 where: short stacking energy: -429.136 Base-Backbone interact. energy: -1.869 local terms energy: -446.773719 where: bonds (distance) C4'-P energy: -82.824 bonds (distance) P-C4' energy: -88.779 flat angles C4'-P-C4' energy: -91.497 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -128.414 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: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1493.417827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.417827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.415842 (E_RNA) where: Base-Base interactions energy: -1070.725 where: short stacking energy: -422.715 Base-Backbone interact. energy: -2.096 local terms energy: -423.594667 where: bonds (distance) C4'-P energy: -74.931 bonds (distance) P-C4' energy: -75.509 flat angles C4'-P-C4' energy: -93.507 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -124.807 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1440.750162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.750162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.481136 (E_RNA) where: Base-Base interactions energy: -1031.796 where: short stacking energy: -411.401 Base-Backbone interact. energy: 0.903 local terms energy: -411.588779 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -94.793 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -122.227 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1426.866193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.866193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.525406 (E_RNA) where: Base-Base interactions energy: -1033.102 where: short stacking energy: -413.856 Base-Backbone interact. energy: -0.688 local terms energy: -395.735519 where: bonds (distance) C4'-P energy: -72.927 bonds (distance) P-C4' energy: -71.165 flat angles C4'-P-C4' energy: -87.668 flat angles P-C4'-P energy: -56.196 tors. eta vs tors. theta energy: -107.779 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1331.980515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.980515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.990969 (E_RNA) where: Base-Base interactions energy: -950.401 where: short stacking energy: -374.776 Base-Backbone interact. energy: -0.788 local terms energy: -384.801632 where: bonds (distance) C4'-P energy: -72.642 bonds (distance) P-C4' energy: -72.897 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -107.830 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1293.799726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.799726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.227066 (E_RNA) where: Base-Base interactions energy: -966.715 where: short stacking energy: -369.344 Base-Backbone interact. energy: 2.763 local terms energy: -340.275161 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -101.864 Dist. restrs. and SS energy: 10.427 (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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1304.358933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.358933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.541167 (E_RNA) where: Base-Base interactions energy: -940.910 where: short stacking energy: -366.302 Base-Backbone interact. energy: -1.693 local terms energy: -363.937670 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -69.503 flat angles C4'-P-C4' energy: -81.540 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -108.633 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1278.176993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.176993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.380116 (E_RNA) where: Base-Base interactions energy: -933.518 where: short stacking energy: -375.798 Base-Backbone interact. energy: 0.152 local terms energy: -351.013768 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -111.980 Dist. restrs. and SS energy: 6.203 (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: 189 Temperature: 1.350000 Total energy: -1223.887778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.887778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.443640 (E_RNA) where: Base-Base interactions energy: -898.017 where: short stacking energy: -346.648 Base-Backbone interact. energy: -0.353 local terms energy: -329.074248 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -50.623 tors. eta vs tors. theta energy: -89.991 Dist. restrs. and SS energy: 3.556 (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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1586.400952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.400952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.275819 (E_RNA) where: Base-Base interactions energy: -1122.244 where: short stacking energy: -452.181 Base-Backbone interact. energy: -1.905 local terms energy: -463.126961 where: bonds (distance) C4'-P energy: -86.891 bonds (distance) P-C4' energy: -85.801 flat angles C4'-P-C4' energy: -95.008 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -134.726 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1567.218482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.218482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.785744 (E_RNA) where: Base-Base interactions energy: -1123.681 where: short stacking energy: -432.579 Base-Backbone interact. energy: 1.675 local terms energy: -445.780177 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -80.929 flat angles C4'-P-C4' energy: -98.281 flat angles P-C4'-P energy: -63.259 tors. eta vs tors. theta energy: -127.765 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1482.041076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.041076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.548536 (E_RNA) where: Base-Base interactions energy: -1072.424 where: short stacking energy: -447.387 Base-Backbone interact. energy: 0.290 local terms energy: -417.413944 where: bonds (distance) C4'-P energy: -73.988 bonds (distance) P-C4' energy: -71.758 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -63.230 tors. eta vs tors. theta energy: -122.720 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1417.731310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.731310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.500436 (E_RNA) where: Base-Base interactions energy: -1020.252 where: short stacking energy: -416.748 Base-Backbone interact. energy: 0.569 local terms energy: -398.818408 where: bonds (distance) C4'-P energy: -65.933 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -85.983 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -116.319 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1437.559641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.559641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.031987 (E_RNA) where: Base-Base interactions energy: -1059.727 where: short stacking energy: -402.841 Base-Backbone interact. energy: -1.806 local terms energy: -378.498416 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -85.846 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -115.575 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1349.592726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.592726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.120168 (E_RNA) where: Base-Base interactions energy: -984.662 where: short stacking energy: -384.850 Base-Backbone interact. energy: 1.157 local terms energy: -368.615524 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -87.700 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -111.082 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1318.456546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.456546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.103650 (E_RNA) where: Base-Base interactions energy: -951.154 where: short stacking energy: -381.156 Base-Backbone interact. energy: -2.089 local terms energy: -366.861010 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -78.652 flat angles P-C4'-P energy: -54.189 tors. eta vs tors. theta energy: -110.740 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1270.545702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.545702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.005802 (E_RNA) where: Base-Base interactions energy: -926.182 where: short stacking energy: -371.868 Base-Backbone interact. energy: 0.972 local terms energy: -355.796123 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -107.249 Dist. restrs. and SS energy: 10.460 (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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1260.014746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.014746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.830846 (E_RNA) where: Base-Base interactions energy: -902.634 where: short stacking energy: -352.014 Base-Backbone interact. energy: -0.949 local terms energy: -360.247854 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -65.922 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -63.679 tors. eta vs tors. theta energy: -97.310 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1241.742124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.742124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.952604 (E_RNA) where: Base-Base interactions energy: -890.887 where: short stacking energy: -375.076 Base-Backbone interact. energy: -4.359 local terms energy: -352.705807 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -69.566 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -99.316 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1588.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.316036 (E_RNA) where: Base-Base interactions energy: -1136.154 where: short stacking energy: -466.229 Base-Backbone interact. energy: 0.863 local terms energy: -454.579802 where: bonds (distance) C4'-P energy: -73.213 bonds (distance) P-C4' energy: -78.800 flat angles C4'-P-C4' energy: -96.126 flat angles P-C4'-P energy: -69.936 tors. eta vs tors. theta energy: -136.505 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1547.881869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.881869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.418974 (E_RNA) where: Base-Base interactions energy: -1111.747 where: short stacking energy: -428.657 Base-Backbone interact. energy: 2.255 local terms energy: -438.927716 where: bonds (distance) C4'-P energy: -76.298 bonds (distance) P-C4' energy: -81.619 flat angles C4'-P-C4' energy: -92.785 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -126.315 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1497.964770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.964770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.519803 (E_RNA) where: Base-Base interactions energy: -1075.499 where: short stacking energy: -426.397 Base-Backbone interact. energy: -0.050 local terms energy: -425.971267 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -71.460 flat angles C4'-P-C4' energy: -98.531 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -129.429 Dist. restrs. and SS energy: 3.555 (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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1474.948735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.948735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.303175 (E_RNA) where: Base-Base interactions energy: -1072.682 where: short stacking energy: -417.080 Base-Backbone interact. energy: -1.535 local terms energy: -404.086700 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -89.093 flat angles P-C4'-P energy: -60.428 tors. eta vs tors. theta energy: -118.461 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1395.270859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.270859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.930120 (E_RNA) where: Base-Base interactions energy: -985.740 where: short stacking energy: -391.687 Base-Backbone interact. energy: -1.116 local terms energy: -410.073301 where: bonds (distance) C4'-P energy: -78.229 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -90.995 flat angles P-C4'-P energy: -61.873 tors. eta vs tors. theta energy: -103.833 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1343.975670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.975670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.016063 (E_RNA) where: Base-Base interactions energy: -956.352 where: short stacking energy: -379.457 Base-Backbone interact. energy: -1.311 local terms energy: -388.353691 where: bonds (distance) C4'-P energy: -79.029 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -89.340 flat angles P-C4'-P energy: -47.903 tors. eta vs tors. theta energy: -103.253 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1305.618353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.618353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.819893 (E_RNA) where: Base-Base interactions energy: -933.023 where: short stacking energy: -373.836 Base-Backbone interact. energy: 5.686 local terms energy: -387.483117 where: bonds (distance) C4'-P energy: -70.762 bonds (distance) P-C4' energy: -67.279 flat angles C4'-P-C4' energy: -88.891 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -106.236 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1296.439672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.439672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.455591 (E_RNA) where: Base-Base interactions energy: -928.469 where: short stacking energy: -367.992 Base-Backbone interact. energy: -0.533 local terms energy: -374.453256 where: bonds (distance) C4'-P energy: -78.536 bonds (distance) P-C4' energy: -65.941 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -106.802 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1251.778069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.778069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.175825 (E_RNA) where: Base-Base interactions energy: -876.235 where: short stacking energy: -344.311 Base-Backbone interact. energy: -0.733 local terms energy: -379.207123 where: bonds (distance) C4'-P energy: -65.658 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -61.987 tors. eta vs tors. theta energy: -101.764 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1220.963934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.963934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.077485 (E_RNA) where: Base-Base interactions energy: -888.021 where: short stacking energy: -335.177 Base-Backbone interact. energy: -0.369 local terms energy: -340.687638 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -83.643 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -97.970 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1575.176712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.176712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.001168 (E_RNA) where: Base-Base interactions energy: -1145.956 where: short stacking energy: -462.690 Base-Backbone interact. energy: -1.959 local terms energy: -428.085898 where: bonds (distance) C4'-P energy: -77.453 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -90.887 flat angles P-C4'-P energy: -60.419 tors. eta vs tors. theta energy: -124.598 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1538.237392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.237392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.167593 (E_RNA) where: Base-Base interactions energy: -1103.419 where: short stacking energy: -440.709 Base-Backbone interact. energy: -1.368 local terms energy: -434.381488 where: bonds (distance) C4'-P energy: -79.721 bonds (distance) P-C4' energy: -77.000 flat angles C4'-P-C4' energy: -89.891 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -123.220 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1496.574537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.574537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.291922 (E_RNA) where: Base-Base interactions energy: -1065.655 where: short stacking energy: -433.943 Base-Backbone interact. energy: -1.573 local terms energy: -432.063572 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -89.997 flat angles C4'-P-C4' energy: -93.960 flat angles P-C4'-P energy: -59.368 tors. eta vs tors. theta energy: -129.933 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1473.133042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.133042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.145057 (E_RNA) where: Base-Base interactions energy: -1059.445 where: short stacking energy: -414.432 Base-Backbone interact. energy: -0.784 local terms energy: -417.916087 where: bonds (distance) C4'-P energy: -79.614 bonds (distance) P-C4' energy: -74.703 flat angles C4'-P-C4' energy: -88.353 flat angles P-C4'-P energy: -53.186 tors. eta vs tors. theta energy: -122.059 Dist. restrs. and SS energy: 5.012 (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: 192 Temperature: 1.100000 Total energy: -1372.230391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.230391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.012525 (E_RNA) where: Base-Base interactions energy: -985.712 where: short stacking energy: -395.407 Base-Backbone interact. energy: -0.652 local terms energy: -386.648932 where: bonds (distance) C4'-P energy: -68.018 bonds (distance) P-C4' energy: -76.853 flat angles C4'-P-C4' energy: -77.866 flat angles P-C4'-P energy: -55.963 tors. eta vs tors. theta energy: -107.949 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1357.980814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.980814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.842347 (E_RNA) where: Base-Base interactions energy: -984.719 where: short stacking energy: -403.631 Base-Backbone interact. energy: 3.400 local terms energy: -378.523899 where: bonds (distance) C4'-P energy: -81.721 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -76.604 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -105.215 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1284.998926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.998926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.818881 (E_RNA) where: Base-Base interactions energy: -920.123 where: short stacking energy: -377.660 Base-Backbone interact. energy: -0.832 local terms energy: -369.863920 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -75.010 flat angles C4'-P-C4' energy: -79.257 flat angles P-C4'-P energy: -65.690 tors. eta vs tors. theta energy: -94.603 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1302.769866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.769866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.799403 (E_RNA) where: Base-Base interactions energy: -948.944 where: short stacking energy: -365.471 Base-Backbone interact. energy: -1.020 local terms energy: -354.835676 where: bonds (distance) C4'-P energy: -60.708 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -109.508 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1244.184527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.184527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.188165 (E_RNA) where: Base-Base interactions energy: -905.077 where: short stacking energy: -348.542 Base-Backbone interact. energy: -0.849 local terms energy: -341.262270 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -83.786 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -98.371 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1191.032990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.032990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.177673 (E_RNA) where: Base-Base interactions energy: -883.941 where: short stacking energy: -348.607 Base-Backbone interact. energy: 3.224 local terms energy: -318.460543 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -103.075 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1583.028285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.028285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.350732 (E_RNA) where: Base-Base interactions energy: -1116.855 where: short stacking energy: -448.956 Base-Backbone interact. energy: -0.861 local terms energy: -466.634359 where: bonds (distance) C4'-P energy: -92.167 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -99.220 flat angles P-C4'-P energy: -69.072 tors. eta vs tors. theta energy: -127.403 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1557.275173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.275173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.833373 (E_RNA) where: Base-Base interactions energy: -1109.103 where: short stacking energy: -435.567 Base-Backbone interact. energy: -0.814 local terms energy: -447.916798 where: bonds (distance) C4'-P energy: -79.054 bonds (distance) P-C4' energy: -86.799 flat angles C4'-P-C4' energy: -94.172 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -126.139 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1480.803575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.803575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.823836 (E_RNA) where: Base-Base interactions energy: -1055.904 where: short stacking energy: -422.647 Base-Backbone interact. energy: -0.118 local terms energy: -428.801547 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -89.765 flat angles P-C4'-P energy: -67.893 tors. eta vs tors. theta energy: -118.703 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1473.235112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.235112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.292220 (E_RNA) where: Base-Base interactions energy: -1043.368 where: short stacking energy: -417.035 Base-Backbone interact. energy: -0.858 local terms energy: -433.066438 where: bonds (distance) C4'-P energy: -80.839 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -85.605 flat angles P-C4'-P energy: -62.119 tors. eta vs tors. theta energy: -123.770 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1359.840822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.840822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.818065 (E_RNA) where: Base-Base interactions energy: -988.182 where: short stacking energy: -396.415 Base-Backbone interact. energy: -0.670 local terms energy: -375.965975 where: bonds (distance) C4'-P energy: -59.969 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -54.638 tors. eta vs tors. theta energy: -102.275 Dist. restrs. and SS energy: 4.977 (S_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: 193 Temperature: 1.150000 Total energy: -1339.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.167024 (E_RNA) where: Base-Base interactions energy: -975.631 where: short stacking energy: -402.673 Base-Backbone interact. energy: -1.607 local terms energy: -363.929383 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -73.733 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -109.297 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1317.275550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.275550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.426699 (E_RNA) where: Base-Base interactions energy: -962.308 where: short stacking energy: -381.845 Base-Backbone interact. energy: 0.965 local terms energy: -358.083281 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -76.140 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -66.753 tors. eta vs tors. theta energy: -100.377 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1264.792668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.792668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.000573 (E_RNA) where: Base-Base interactions energy: -912.608 where: short stacking energy: -345.847 Base-Backbone interact. energy: 0.381 local terms energy: -354.773931 where: bonds (distance) C4'-P energy: -60.998 bonds (distance) P-C4' energy: -71.836 flat angles C4'-P-C4' energy: -73.331 flat angles P-C4'-P energy: -56.218 tors. eta vs tors. theta energy: -92.390 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1251.103712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.103712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.573838 (E_RNA) where: Base-Base interactions energy: -902.621 where: short stacking energy: -362.308 Base-Backbone interact. energy: 0.374 local terms energy: -351.326488 where: bonds (distance) C4'-P energy: -70.067 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -81.071 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -98.895 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1196.147979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.147979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.785571 (E_RNA) where: Base-Base interactions energy: -873.858 where: short stacking energy: -358.199 Base-Backbone interact. energy: -1.551 local terms energy: -328.376459 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -70.545 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -98.719 Dist. restrs. and SS energy: 7.638 (S_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: 194 Temperature: 0.900000 Total energy: -1569.392515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.392515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.185286 (E_RNA) where: Base-Base interactions energy: -1122.634 where: short stacking energy: -446.402 Base-Backbone interact. energy: -1.535 local terms energy: -446.016048 where: bonds (distance) C4'-P energy: -84.094 bonds (distance) P-C4' energy: -81.741 flat angles C4'-P-C4' energy: -93.638 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -126.181 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1552.217723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.217723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.903242 (E_RNA) where: Base-Base interactions energy: -1124.860 where: short stacking energy: -444.664 Base-Backbone interact. energy: -0.118 local terms energy: -427.925216 where: bonds (distance) C4'-P energy: -73.371 bonds (distance) P-C4' energy: -78.135 flat angles C4'-P-C4' energy: -90.126 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -121.939 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1486.242412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.242412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.969361 (E_RNA) where: Base-Base interactions energy: -1085.479 where: short stacking energy: -442.920 Base-Backbone interact. energy: -1.082 local terms energy: -405.408491 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -72.334 flat angles C4'-P-C4' energy: -84.813 flat angles P-C4'-P energy: -66.310 tors. eta vs tors. theta energy: -119.790 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1463.933871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.933871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.481412 (E_RNA) where: Base-Base interactions energy: -1061.619 where: short stacking energy: -425.731 Base-Backbone interact. energy: 1.377 local terms energy: -408.239829 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -85.606 flat angles C4'-P-C4' energy: -85.309 flat angles P-C4'-P energy: -55.344 tors. eta vs tors. theta energy: -119.328 Dist. restrs. and SS energy: 4.548 (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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1376.776935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.776935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.258056 (E_RNA) where: Base-Base interactions energy: -986.860 where: short stacking energy: -394.204 Base-Backbone interact. energy: -2.297 local terms energy: -390.100514 where: bonds (distance) C4'-P energy: -67.446 bonds (distance) P-C4' energy: -77.645 flat angles C4'-P-C4' energy: -70.653 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -112.766 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1361.143227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.143227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.111382 (E_RNA) where: Base-Base interactions energy: -971.865 where: short stacking energy: -396.689 Base-Backbone interact. energy: -0.118 local terms energy: -393.128702 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -76.904 flat angles C4'-P-C4' energy: -76.158 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -112.201 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1299.566827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.566827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.444447 (E_RNA) where: Base-Base interactions energy: -940.753 where: short stacking energy: -371.516 Base-Backbone interact. energy: -0.388 local terms energy: -365.303715 where: bonds (distance) C4'-P energy: -74.894 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -51.198 tors. eta vs tors. theta energy: -99.953 Dist. restrs. and SS energy: 6.878 (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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1294.802635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.802635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.155303 (E_RNA) where: Base-Base interactions energy: -942.291 where: short stacking energy: -374.035 Base-Backbone interact. energy: -0.234 local terms energy: -355.630619 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -87.882 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -109.866 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1236.689988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.689988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.418712 (E_RNA) where: Base-Base interactions energy: -906.002 where: short stacking energy: -365.455 Base-Backbone interact. energy: 5.991 local terms energy: -344.407431 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -95.653 Dist. restrs. and SS energy: 7.729 (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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1223.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.001373 (E_RNA) where: Base-Base interactions energy: -870.678 where: short stacking energy: -331.977 Base-Backbone interact. energy: -1.086 local terms energy: -354.237874 where: bonds (distance) C4'-P energy: -83.870 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -74.149 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -89.686 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1604.518773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.518773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.159416 (E_RNA) where: Base-Base interactions energy: -1156.029 where: short stacking energy: -452.432 Base-Backbone interact. energy: -0.750 local terms energy: -448.379908 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -94.356 flat angles P-C4'-P energy: -70.442 tors. eta vs tors. theta energy: -131.582 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1560.455952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.455952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.276257 (E_RNA) where: Base-Base interactions energy: -1119.992 where: short stacking energy: -438.318 Base-Backbone interact. energy: -1.496 local terms energy: -439.788358 where: bonds (distance) C4'-P energy: -81.394 bonds (distance) P-C4' energy: -88.452 flat angles C4'-P-C4' energy: -86.592 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -125.261 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: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1499.402172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.402172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.423772 (E_RNA) where: Base-Base interactions energy: -1070.226 where: short stacking energy: -425.468 Base-Backbone interact. energy: -1.627 local terms energy: -429.570776 where: bonds (distance) C4'-P energy: -80.530 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -89.288 flat angles P-C4'-P energy: -67.251 tors. eta vs tors. theta energy: -117.536 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1453.037985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.037985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.318533 (E_RNA) where: Base-Base interactions energy: -1068.453 where: short stacking energy: -411.022 Base-Backbone interact. energy: -0.325 local terms energy: -388.540055 where: bonds (distance) C4'-P energy: -75.458 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -56.636 tors. eta vs tors. theta energy: -109.148 Dist. restrs. and SS energy: 4.281 (S_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: 195 Temperature: 1.100000 Total energy: -1371.793433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.793433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.084377 (E_RNA) where: Base-Base interactions energy: -992.654 where: short stacking energy: -391.643 Base-Backbone interact. energy: -2.651 local terms energy: -377.779832 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -81.514 flat angles C4'-P-C4' energy: -84.209 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -102.875 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1358.009959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.009959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.150428 (E_RNA) where: Base-Base interactions energy: -969.704 where: short stacking energy: -391.217 Base-Backbone interact. energy: -1.837 local terms energy: -393.610081 where: bonds (distance) C4'-P energy: -66.067 bonds (distance) P-C4' energy: -74.059 flat angles C4'-P-C4' energy: -84.797 flat angles P-C4'-P energy: -59.940 tors. eta vs tors. theta energy: -108.747 Dist. restrs. and SS energy: 7.140 (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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1298.907851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.907851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.396795 (E_RNA) where: Base-Base interactions energy: -918.005 where: short stacking energy: -372.427 Base-Backbone interact. energy: -0.945 local terms energy: -384.447115 where: bonds (distance) C4'-P energy: -76.880 bonds (distance) P-C4' energy: -68.834 flat angles C4'-P-C4' energy: -81.739 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -111.185 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1276.666918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.666918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.954295 (E_RNA) where: Base-Base interactions energy: -924.091 where: short stacking energy: -366.980 Base-Backbone interact. energy: 0.153 local terms energy: -362.015929 where: bonds (distance) C4'-P energy: -62.734 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -79.000 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -103.693 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1266.014225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.014225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.556417 (E_RNA) where: Base-Base interactions energy: -925.598 where: short stacking energy: -373.753 Base-Backbone interact. energy: -1.790 local terms energy: -343.168737 where: bonds (distance) C4'-P energy: -73.503 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -109.665 Dist. restrs. and SS energy: 4.542 (S_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: 195 Temperature: 1.350000 Total energy: -1232.388234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.388234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.263760 (E_RNA) where: Base-Base interactions energy: -897.560 where: short stacking energy: -360.342 Base-Backbone interact. energy: 0.447 local terms energy: -341.151169 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 5.876 (S_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: 196 Temperature: 0.900000 Total energy: -1589.283875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.283875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.765045 (E_RNA) where: Base-Base interactions energy: -1129.796 where: short stacking energy: -445.078 Base-Backbone interact. energy: -0.134 local terms energy: -459.834448 where: bonds (distance) C4'-P energy: -82.204 bonds (distance) P-C4' energy: -90.779 flat angles C4'-P-C4' energy: -97.126 flat angles P-C4'-P energy: -64.038 tors. eta vs tors. theta energy: -125.688 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1562.958836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.958836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.754450 (E_RNA) where: Base-Base interactions energy: -1126.849 where: short stacking energy: -450.655 Base-Backbone interact. energy: -1.096 local terms energy: -435.808782 where: bonds (distance) C4'-P energy: -71.003 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -94.374 flat angles P-C4'-P energy: -74.531 tors. eta vs tors. theta energy: -126.228 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1514.955694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.955694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.425156 (E_RNA) where: Base-Base interactions energy: -1080.646 where: short stacking energy: -435.175 Base-Backbone interact. energy: -1.061 local terms energy: -435.717232 where: bonds (distance) C4'-P energy: -76.030 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -89.085 flat angles P-C4'-P energy: -67.827 tors. eta vs tors. theta energy: -122.727 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1446.218602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.218602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.538866 (E_RNA) where: Base-Base interactions energy: -1054.714 where: short stacking energy: -404.463 Base-Backbone interact. energy: -0.814 local terms energy: -396.011300 where: bonds (distance) C4'-P energy: -54.198 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -91.805 flat angles P-C4'-P energy: -59.275 tors. eta vs tors. theta energy: -108.911 Dist. restrs. and SS energy: 5.320 (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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1369.556434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.556434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.980492 (E_RNA) where: Base-Base interactions energy: -993.986 where: short stacking energy: -396.965 Base-Backbone interact. energy: -2.199 local terms energy: -374.795207 where: bonds (distance) C4'-P energy: -72.666 bonds (distance) P-C4' energy: -71.834 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -110.440 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1342.215873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.215873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.724417 (E_RNA) where: Base-Base interactions energy: -954.824 where: short stacking energy: -381.213 Base-Backbone interact. energy: -2.280 local terms energy: -387.619645 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -81.902 flat angles C4'-P-C4' energy: -84.654 flat angles P-C4'-P energy: -53.933 tors. eta vs tors. theta energy: -107.704 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1287.060763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.060763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.598239 (E_RNA) where: Base-Base interactions energy: -936.555 where: short stacking energy: -375.701 Base-Backbone interact. energy: -0.034 local terms energy: -352.010071 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -65.357 flat angles C4'-P-C4' energy: -80.566 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -101.710 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: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1298.331589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.331589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.529907 (E_RNA) where: Base-Base interactions energy: -940.597 where: short stacking energy: -395.489 Base-Backbone interact. energy: -1.043 local terms energy: -358.890067 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -79.744 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -104.425 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1255.862746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.862746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.531753 (E_RNA) where: Base-Base interactions energy: -913.028 where: short stacking energy: -351.425 Base-Backbone interact. energy: -3.509 local terms energy: -344.995429 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -93.397 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1188.447232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.447232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.523859 (E_RNA) where: Base-Base interactions energy: -861.631 where: short stacking energy: -335.126 Base-Backbone interact. energy: -2.370 local terms energy: -328.523505 where: bonds (distance) C4'-P energy: -56.857 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -79.417 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -85.082 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1590.624365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.624365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.102766 (E_RNA) where: Base-Base interactions energy: -1146.215 where: short stacking energy: -441.110 Base-Backbone interact. energy: -1.575 local terms energy: -443.312362 where: bonds (distance) C4'-P energy: -80.085 bonds (distance) P-C4' energy: -87.613 flat angles C4'-P-C4' energy: -94.466 flat angles P-C4'-P energy: -65.175 tors. eta vs tors. theta energy: -115.973 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1558.743326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.743326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.421887 (E_RNA) where: Base-Base interactions energy: -1101.359 where: short stacking energy: -456.441 Base-Backbone interact. energy: -1.370 local terms energy: -456.692956 where: bonds (distance) C4'-P energy: -82.224 bonds (distance) P-C4' energy: -86.243 flat angles C4'-P-C4' energy: -95.843 flat angles P-C4'-P energy: -65.445 tors. eta vs tors. theta energy: -126.938 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1513.553530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.553530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.025729 (E_RNA) where: Base-Base interactions energy: -1077.897 where: short stacking energy: -440.282 Base-Backbone interact. energy: -0.099 local terms energy: -441.029794 where: bonds (distance) C4'-P energy: -81.404 bonds (distance) P-C4' energy: -78.694 flat angles C4'-P-C4' energy: -91.567 flat angles P-C4'-P energy: -64.457 tors. eta vs tors. theta energy: -124.908 Dist. restrs. and SS energy: 5.472 (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: 197 Temperature: 1.050000 Total energy: -1457.393764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.393764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.779881 (E_RNA) where: Base-Base interactions energy: -1045.240 where: short stacking energy: -425.620 Base-Backbone interact. energy: 0.826 local terms energy: -418.365512 where: bonds (distance) C4'-P energy: -77.956 bonds (distance) P-C4' energy: -75.377 flat angles C4'-P-C4' energy: -91.476 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -123.406 Dist. restrs. and SS energy: 5.386 (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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1423.294792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.294792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.153468 (E_RNA) where: Base-Base interactions energy: -1024.816 where: short stacking energy: -407.408 Base-Backbone interact. energy: -2.839 local terms energy: -396.498529 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -74.156 flat angles C4'-P-C4' energy: -82.351 flat angles P-C4'-P energy: -55.918 tors. eta vs tors. theta energy: -118.928 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: 197 Temperature: 1.150000 Total energy: -1361.373314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.373314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.390418 (E_RNA) where: Base-Base interactions energy: -979.857 where: short stacking energy: -405.525 Base-Backbone interact. energy: 1.279 local terms energy: -387.812444 where: bonds (distance) C4'-P energy: -74.341 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -81.654 flat angles P-C4'-P energy: -60.934 tors. eta vs tors. theta energy: -107.295 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1251.577656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.577656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.394308 (E_RNA) where: Base-Base interactions energy: -885.602 where: short stacking energy: -344.811 Base-Backbone interact. energy: -1.908 local terms energy: -368.884589 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -82.475 flat angles C4'-P-C4' energy: -82.262 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 4.817 (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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1337.958320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.958320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.177152 (E_RNA) where: Base-Base interactions energy: -965.762 where: short stacking energy: -399.639 Base-Backbone interact. energy: -0.945 local terms energy: -376.470890 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -82.276 flat angles P-C4'-P energy: -55.257 tors. eta vs tors. theta energy: -111.541 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1240.973993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.973993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.068729 (E_RNA) where: Base-Base interactions energy: -879.285 where: short stacking energy: -347.030 Base-Backbone interact. energy: -1.736 local terms energy: -368.047434 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -82.331 flat angles C4'-P-C4' energy: -80.409 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1180.397401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.397401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.461876 (E_RNA) where: Base-Base interactions energy: -859.764 where: short stacking energy: -332.282 Base-Backbone interact. energy: -0.902 local terms energy: -323.795971 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -78.068 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -86.310 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1566.351949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.351949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.216758 (E_RNA) where: Base-Base interactions energy: -1102.041 where: short stacking energy: -447.856 Base-Backbone interact. energy: -1.702 local terms energy: -463.474111 where: bonds (distance) C4'-P energy: -81.468 bonds (distance) P-C4' energy: -91.515 flat angles C4'-P-C4' energy: -96.469 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -129.930 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1555.945540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.945540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.505379 (E_RNA) where: Base-Base interactions energy: -1099.632 where: short stacking energy: -431.981 Base-Backbone interact. energy: -2.406 local terms energy: -454.467159 where: bonds (distance) C4'-P energy: -84.593 bonds (distance) P-C4' energy: -84.792 flat angles C4'-P-C4' energy: -98.766 flat angles P-C4'-P energy: -68.021 tors. eta vs tors. theta energy: -118.295 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1483.363551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.363551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.760122 (E_RNA) where: Base-Base interactions energy: -1074.941 where: short stacking energy: -412.763 Base-Backbone interact. energy: -3.250 local terms energy: -409.569500 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -71.365 flat angles C4'-P-C4' energy: -87.544 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -123.848 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1468.865473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.865473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.692186 (E_RNA) where: Base-Base interactions energy: -1072.070 where: short stacking energy: -410.496 Base-Backbone interact. energy: 1.443 local terms energy: -399.064924 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -96.541 flat angles P-C4'-P energy: -53.713 tors. eta vs tors. theta energy: -117.155 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1367.846139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.846139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.690047 (E_RNA) where: Base-Base interactions energy: -980.791 where: short stacking energy: -386.346 Base-Backbone interact. energy: -0.884 local terms energy: -387.015452 where: bonds (distance) C4'-P energy: -71.345 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -80.784 flat angles P-C4'-P energy: -60.632 tors. eta vs tors. theta energy: -108.117 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1374.902947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.902947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.974121 (E_RNA) where: Base-Base interactions energy: -968.926 where: short stacking energy: -407.999 Base-Backbone interact. energy: -3.873 local terms energy: -406.452370 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -92.524 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -116.347 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1317.113441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.113441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.353023 (E_RNA) where: Base-Base interactions energy: -955.125 where: short stacking energy: -379.256 Base-Backbone interact. energy: -0.822 local terms energy: -369.406512 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -59.673 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -54.261 tors. eta vs tors. theta energy: -102.622 Dist. restrs. and SS energy: 8.240 (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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1251.889884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.889884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.865791 (E_RNA) where: Base-Base interactions energy: -887.928 where: short stacking energy: -364.898 Base-Backbone interact. energy: 1.146 local terms energy: -370.084110 where: bonds (distance) C4'-P energy: -73.232 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -84.790 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -96.479 Dist. restrs. and SS energy: 4.976 (S_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: -1230.813000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.813000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.337010 (E_RNA) where: Base-Base interactions energy: -879.412 where: short stacking energy: -366.034 Base-Backbone interact. energy: 1.243 local terms energy: -363.167959 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -73.364 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -105.845 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1213.278001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.278001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.938638 (E_RNA) where: Base-Base interactions energy: -884.378 where: short stacking energy: -337.515 Base-Backbone interact. energy: -0.697 local terms energy: -332.863870 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -72.460 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -88.744 Dist. restrs. and SS energy: 4.661 (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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1578.007351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.007351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.664064 (E_RNA) where: Base-Base interactions energy: -1126.416 where: short stacking energy: -450.382 Base-Backbone interact. energy: -0.521 local terms energy: -451.727524 where: bonds (distance) C4'-P energy: -80.786 bonds (distance) P-C4' energy: -85.717 flat angles C4'-P-C4' energy: -91.431 flat angles P-C4'-P energy: -64.097 tors. eta vs tors. theta energy: -129.697 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1575.335485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.335485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.443663 (E_RNA) where: Base-Base interactions energy: -1133.242 where: short stacking energy: -454.322 Base-Backbone interact. energy: -0.600 local terms energy: -442.602388 where: bonds (distance) C4'-P energy: -70.131 bonds (distance) P-C4' energy: -79.272 flat angles C4'-P-C4' energy: -95.780 flat angles P-C4'-P energy: -65.804 tors. eta vs tors. theta energy: -131.616 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1435.073539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.073539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.259091 (E_RNA) where: Base-Base interactions energy: -1019.553 where: short stacking energy: -412.618 Base-Backbone interact. energy: -1.757 local terms energy: -419.948694 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -84.421 flat angles P-C4'-P energy: -62.541 tors. eta vs tors. theta energy: -120.652 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1467.192429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.192429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.941869 (E_RNA) where: Base-Base interactions energy: -1048.830 where: short stacking energy: -410.692 Base-Backbone interact. energy: 2.338 local terms energy: -426.449669 where: bonds (distance) C4'-P energy: -80.495 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -93.261 flat angles P-C4'-P energy: -64.870 tors. eta vs tors. theta energy: -118.375 Dist. restrs. and SS energy: 5.749 (S_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: 199 Temperature: 1.100000 Total energy: -1385.504805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.504805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.296648 (E_RNA) where: Base-Base interactions energy: -986.142 where: short stacking energy: -402.425 Base-Backbone interact. energy: -2.904 local terms energy: -401.250899 where: bonds (distance) C4'-P energy: -69.214 bonds (distance) P-C4' energy: -78.323 flat angles C4'-P-C4' energy: -87.573 flat angles P-C4'-P energy: -61.571 tors. eta vs tors. theta energy: -104.571 Dist. restrs. and SS energy: 4.792 (S_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: 199 Temperature: 1.150000 Total energy: -1358.414689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.402330 (E_RNA) where: Base-Base interactions energy: -966.796 where: short stacking energy: -392.166 Base-Backbone interact. energy: 1.078 local terms energy: -393.685156 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -78.210 flat angles C4'-P-C4' energy: -86.135 flat angles P-C4'-P energy: -52.242 tors. eta vs tors. theta energy: -106.733 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1304.599588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.599588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.903677 (E_RNA) where: Base-Base interactions energy: -938.997 where: short stacking energy: -365.160 Base-Backbone interact. energy: -0.588 local terms energy: -373.317969 where: bonds (distance) C4'-P energy: -68.489 bonds (distance) P-C4' energy: -70.649 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -55.892 tors. eta vs tors. theta energy: -96.514 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1266.575517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.575517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.728135 (E_RNA) where: Base-Base interactions energy: -898.977 where: short stacking energy: -356.755 Base-Backbone interact. energy: -0.690 local terms energy: -370.060706 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -68.118 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -98.916 Dist. restrs. and SS energy: 3.153 (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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1264.293289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.293289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.051219 (E_RNA) where: Base-Base interactions energy: -898.804 where: short stacking energy: -361.295 Base-Backbone interact. energy: -0.492 local terms energy: -366.755826 where: bonds (distance) C4'-P energy: -66.405 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -77.937 flat angles P-C4'-P energy: -54.724 tors. eta vs tors. theta energy: -100.017 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1188.400033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.400033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.738702 (E_RNA) where: Base-Base interactions energy: -864.794 where: short stacking energy: -348.187 Base-Backbone interact. energy: -2.438 local terms energy: -330.506491 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -76.190 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: 9.339 (S_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: 200 Temperature: 0.900000 Total energy: -1591.515311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.515311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.885899 (E_RNA) where: Base-Base interactions energy: -1119.587 where: short stacking energy: -450.680 Base-Backbone interact. energy: -1.854 local terms energy: -471.444698 where: bonds (distance) C4'-P energy: -90.713 bonds (distance) P-C4' energy: -89.504 flat angles C4'-P-C4' energy: -89.913 flat angles P-C4'-P energy: -70.326 tors. eta vs tors. theta energy: -130.989 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1565.222771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.222771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.904941 (E_RNA) where: Base-Base interactions energy: -1114.682 where: short stacking energy: -449.163 Base-Backbone interact. energy: 0.183 local terms energy: -451.405242 where: bonds (distance) C4'-P energy: -71.312 bonds (distance) P-C4' energy: -90.506 flat angles C4'-P-C4' energy: -98.203 flat angles P-C4'-P energy: -63.791 tors. eta vs tors. theta energy: -127.592 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: 200 Temperature: 1.000000 Total energy: -1490.080498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.080498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.900978 (E_RNA) where: Base-Base interactions energy: -1059.255 where: short stacking energy: -427.028 Base-Backbone interact. energy: -1.004 local terms energy: -436.642419 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -87.876 flat angles C4'-P-C4' energy: -87.051 flat angles P-C4'-P energy: -61.159 tors. eta vs tors. theta energy: -126.990 Dist. restrs. and SS energy: 6.820 (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: 200 Temperature: 1.050000 Total energy: -1443.047855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.047855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.586314 (E_RNA) where: Base-Base interactions energy: -1045.778 where: short stacking energy: -406.604 Base-Backbone interact. energy: 5.035 local terms energy: -407.843132 where: bonds (distance) C4'-P energy: -81.600 bonds (distance) P-C4' energy: -78.137 flat angles C4'-P-C4' energy: -81.686 flat angles P-C4'-P energy: -57.902 tors. eta vs tors. theta energy: -108.518 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1422.343134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.343134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.976023 (E_RNA) where: Base-Base interactions energy: -1031.655 where: short stacking energy: -405.148 Base-Backbone interact. energy: -0.910 local terms energy: -390.411330 where: bonds (distance) C4'-P energy: -67.949 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -75.651 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -120.416 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1349.701763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.701763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.730436 (E_RNA) where: Base-Base interactions energy: -972.834 where: short stacking energy: -382.126 Base-Backbone interact. energy: 0.201 local terms energy: -381.097855 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -66.181 flat angles C4'-P-C4' energy: -85.548 flat angles P-C4'-P energy: -60.290 tors. eta vs tors. theta energy: -109.198 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1275.021814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.021814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.969978 (E_RNA) where: Base-Base interactions energy: -892.855 where: short stacking energy: -364.439 Base-Backbone interact. energy: -1.042 local terms energy: -385.073199 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -76.150 flat angles C4'-P-C4' energy: -77.772 flat angles P-C4'-P energy: -59.720 tors. eta vs tors. theta energy: -101.908 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1267.400536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.400536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.147455 (E_RNA) where: Base-Base interactions energy: -931.492 where: short stacking energy: -360.445 Base-Backbone interact. energy: 6.672 local terms energy: -346.327607 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -77.217 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -99.832 Dist. restrs. and SS energy: 3.747 (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: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1243.962123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.962123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.745857 (E_RNA) where: Base-Base interactions energy: -893.300 where: short stacking energy: -354.868 Base-Backbone interact. energy: 0.426 local terms energy: -355.871124 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -66.920 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -104.338 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1197.175592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.175592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.310161 (E_RNA) where: Base-Base interactions energy: -859.857 where: short stacking energy: -338.667 Base-Backbone interact. energy: -1.058 local terms energy: -339.394862 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -73.232 flat angles C4'-P-C4' energy: -71.893 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -92.254 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1592.732887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.732887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.555713 (E_RNA) where: Base-Base interactions energy: -1131.217 where: short stacking energy: -446.818 Base-Backbone interact. energy: -1.284 local terms energy: -461.054311 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -90.816 flat angles C4'-P-C4' energy: -99.668 flat angles P-C4'-P energy: -65.544 tors. eta vs tors. theta energy: -122.673 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: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1554.420392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.420392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.947644 (E_RNA) where: Base-Base interactions energy: -1129.442 where: short stacking energy: -447.309 Base-Backbone interact. energy: -1.082 local terms energy: -424.423200 where: bonds (distance) C4'-P energy: -81.064 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -55.886 tors. eta vs tors. theta energy: -127.103 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1489.043653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.043653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.784381 (E_RNA) where: Base-Base interactions energy: -1079.165 where: short stacking energy: -439.423 Base-Backbone interact. energy: -2.838 local terms energy: -411.781921 where: bonds (distance) C4'-P energy: -78.170 bonds (distance) P-C4' energy: -68.913 flat angles C4'-P-C4' energy: -80.350 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -130.553 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1451.377738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.377738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.137454 (E_RNA) where: Base-Base interactions energy: -1049.965 where: short stacking energy: -412.497 Base-Backbone interact. energy: -4.052 local terms energy: -398.120549 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -78.820 flat angles C4'-P-C4' energy: -81.783 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -117.561 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: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1453.132811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.132811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.046431 (E_RNA) where: Base-Base interactions energy: -1045.721 where: short stacking energy: -432.223 Base-Backbone interact. energy: -0.478 local terms energy: -411.846919 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -68.368 flat angles C4'-P-C4' energy: -88.233 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -127.589 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1347.908662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.908662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.662869 (E_RNA) where: Base-Base interactions energy: -947.971 where: short stacking energy: -382.964 Base-Backbone interact. energy: -2.419 local terms energy: -403.273007 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -74.210 flat angles C4'-P-C4' energy: -89.361 flat angles P-C4'-P energy: -66.363 tors. eta vs tors. theta energy: -104.129 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1324.020519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.020519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.336222 (E_RNA) where: Base-Base interactions energy: -938.658 where: short stacking energy: -378.559 Base-Backbone interact. energy: 0.294 local terms energy: -388.972415 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -71.888 flat angles C4'-P-C4' energy: -78.603 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -111.807 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1315.419650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.419650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.489760 (E_RNA) where: Base-Base interactions energy: -931.777 where: short stacking energy: -374.781 Base-Backbone interact. energy: -1.209 local terms energy: -384.503148 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -75.065 flat angles C4'-P-C4' energy: -89.299 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -108.598 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1235.050456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.050456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.512873 (E_RNA) where: Base-Base interactions energy: -905.668 where: short stacking energy: -339.390 Base-Backbone interact. energy: -2.081 local terms energy: -330.792857 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -61.393 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -87.884 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1183.060188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.060188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.171061 (E_RNA) where: Base-Base interactions energy: -866.283 where: short stacking energy: -347.828 Base-Backbone interact. energy: -1.625 local terms energy: -328.263019 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -91.800 Dist. restrs. and SS energy: 13.111 (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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1606.214401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.214401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.813107 (E_RNA) where: Base-Base interactions energy: -1153.844 where: short stacking energy: -441.430 Base-Backbone interact. energy: -0.059 local terms energy: -452.910335 where: bonds (distance) C4'-P energy: -83.286 bonds (distance) P-C4' energy: -82.266 flat angles C4'-P-C4' energy: -96.919 flat angles P-C4'-P energy: -60.078 tors. eta vs tors. theta energy: -130.362 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1546.339864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.339864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.462790 (E_RNA) where: Base-Base interactions energy: -1110.319 where: short stacking energy: -457.843 Base-Backbone interact. energy: -0.882 local terms energy: -436.261782 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -84.575 flat angles C4'-P-C4' energy: -90.544 flat angles P-C4'-P energy: -71.421 tors. eta vs tors. theta energy: -121.295 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1490.655942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.655942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.953246 (E_RNA) where: Base-Base interactions energy: -1069.397 where: short stacking energy: -419.545 Base-Backbone interact. energy: -0.329 local terms energy: -422.227578 where: bonds (distance) C4'-P energy: -80.389 bonds (distance) P-C4' energy: -78.063 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -123.324 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1444.592537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.592537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.345894 (E_RNA) where: Base-Base interactions energy: -1007.991 where: short stacking energy: -419.560 Base-Backbone interact. energy: -2.113 local terms energy: -435.447533 where: bonds (distance) C4'-P energy: -71.363 bonds (distance) P-C4' energy: -89.802 flat angles C4'-P-C4' energy: -86.831 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -124.957 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1409.417416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.417416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.488517 (E_RNA) where: Base-Base interactions energy: -1003.478 where: short stacking energy: -414.237 Base-Backbone interact. energy: -1.189 local terms energy: -410.093980 where: bonds (distance) C4'-P energy: -74.314 bonds (distance) P-C4' energy: -78.649 flat angles C4'-P-C4' energy: -80.038 flat angles P-C4'-P energy: -58.845 tors. eta vs tors. theta energy: -118.247 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1351.974033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.974033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.118251 (E_RNA) where: Base-Base interactions energy: -955.792 where: short stacking energy: -398.513 Base-Backbone interact. energy: -0.105 local terms energy: -403.221550 where: bonds (distance) C4'-P energy: -73.331 bonds (distance) P-C4' energy: -74.480 flat angles C4'-P-C4' energy: -83.731 flat angles P-C4'-P energy: -57.183 tors. eta vs tors. theta energy: -114.497 Dist. restrs. and SS energy: 7.144 (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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1336.653334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.653334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.567562 (E_RNA) where: Base-Base interactions energy: -956.861 where: short stacking energy: -368.661 Base-Backbone interact. energy: 0.307 local terms energy: -381.012889 where: bonds (distance) C4'-P energy: -64.282 bonds (distance) P-C4' energy: -73.288 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -95.834 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1275.659928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.659928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.686813 (E_RNA) where: Base-Base interactions energy: -916.655 where: short stacking energy: -374.011 Base-Backbone interact. energy: -0.639 local terms energy: -369.392528 where: bonds (distance) C4'-P energy: -81.542 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -76.475 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -102.738 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1254.121618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.121618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.590415 (E_RNA) where: Base-Base interactions energy: -907.669 where: short stacking energy: -346.184 Base-Backbone interact. energy: 0.165 local terms energy: -352.342248 where: bonds (distance) C4'-P energy: -76.625 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -79.651 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -90.504 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1198.506044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.506044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.278811 (E_RNA) where: Base-Base interactions energy: -875.539 where: short stacking energy: -348.120 Base-Backbone interact. energy: -0.548 local terms energy: -330.191752 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -82.999 flat angles P-C4'-P energy: -51.052 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: 7.773 (S_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: 203 Temperature: 0.900000 Total energy: -1594.586974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.586974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.108212 (E_RNA) where: Base-Base interactions energy: -1134.501 where: short stacking energy: -438.071 Base-Backbone interact. energy: 0.890 local terms energy: -462.497411 where: bonds (distance) C4'-P energy: -82.473 bonds (distance) P-C4' energy: -90.995 flat angles C4'-P-C4' energy: -96.682 flat angles P-C4'-P energy: -70.092 tors. eta vs tors. theta energy: -122.255 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1550.584528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.584528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.623024 (E_RNA) where: Base-Base interactions energy: -1116.242 where: short stacking energy: -449.055 Base-Backbone interact. energy: -1.942 local terms energy: -433.438595 where: bonds (distance) C4'-P energy: -77.552 bonds (distance) P-C4' energy: -78.962 flat angles C4'-P-C4' energy: -101.456 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -118.465 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1477.671586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.671586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.386703 (E_RNA) where: Base-Base interactions energy: -1070.421 where: short stacking energy: -432.529 Base-Backbone interact. energy: -1.276 local terms energy: -413.689623 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -90.096 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -126.240 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1454.486923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.486923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.638685 (E_RNA) where: Base-Base interactions energy: -1069.824 where: short stacking energy: -432.118 Base-Backbone interact. energy: -1.237 local terms energy: -386.577832 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -79.166 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -117.647 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1376.411312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.411312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.723286 (E_RNA) where: Base-Base interactions energy: -983.177 where: short stacking energy: -398.957 Base-Backbone interact. energy: -0.322 local terms energy: -394.223714 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -71.357 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -118.224 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1362.234218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.234218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.121508 (E_RNA) where: Base-Base interactions energy: -957.168 where: short stacking energy: -372.098 Base-Backbone interact. energy: -0.488 local terms energy: -411.465530 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -78.159 flat angles C4'-P-C4' energy: -96.754 flat angles P-C4'-P energy: -58.273 tors. eta vs tors. theta energy: -106.369 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1355.730628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.730628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.317210 (E_RNA) where: Base-Base interactions energy: -969.235 where: short stacking energy: -390.760 Base-Backbone interact. energy: -0.379 local terms energy: -387.703132 where: bonds (distance) C4'-P energy: -64.405 bonds (distance) P-C4' energy: -81.535 flat angles C4'-P-C4' energy: -85.958 flat angles P-C4'-P energy: -51.999 tors. eta vs tors. theta energy: -103.807 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1301.023803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.023803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.436662 (E_RNA) where: Base-Base interactions energy: -940.018 where: short stacking energy: -361.503 Base-Backbone interact. energy: -0.838 local terms energy: -364.526895 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -75.070 flat angles C4'-P-C4' energy: -78.327 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -92.543 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1215.179155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.179155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.202699 (E_RNA) where: Base-Base interactions energy: -879.784 where: short stacking energy: -341.583 Base-Backbone interact. energy: 0.538 local terms energy: -341.956738 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -85.917 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -95.565 Dist. restrs. and SS energy: 6.024 (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: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1209.321081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.321081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.128686 (E_RNA) where: Base-Base interactions energy: -868.242 where: short stacking energy: -351.027 Base-Backbone interact. energy: -0.105 local terms energy: -349.781881 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -78.690 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -96.332 Dist. restrs. and SS energy: 8.808 (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: 204 Temperature: 0.900000 Total energy: -1622.477542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.477542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.930001 (E_RNA) where: Base-Base interactions energy: -1170.822 where: short stacking energy: -471.210 Base-Backbone interact. energy: 1.142 local terms energy: -453.249358 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -86.078 flat angles C4'-P-C4' energy: -97.459 flat angles P-C4'-P energy: -65.513 tors. eta vs tors. theta energy: -134.882 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1558.513955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.513955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.101274 (E_RNA) where: Base-Base interactions energy: -1113.307 where: short stacking energy: -454.459 Base-Backbone interact. energy: -0.694 local terms energy: -445.099979 where: bonds (distance) C4'-P energy: -70.402 bonds (distance) P-C4' energy: -86.829 flat angles C4'-P-C4' energy: -95.255 flat angles P-C4'-P energy: -63.596 tors. eta vs tors. theta energy: -129.019 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1494.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.768559 (E_RNA) where: Base-Base interactions energy: -1078.268 where: short stacking energy: -416.537 Base-Backbone interact. energy: 0.615 local terms energy: -418.115358 where: bonds (distance) C4'-P energy: -79.134 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -87.896 flat angles P-C4'-P energy: -62.477 tors. eta vs tors. theta energy: -115.847 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1480.715513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.715513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.279067 (E_RNA) where: Base-Base interactions energy: -1062.701 where: short stacking energy: -438.916 Base-Backbone interact. energy: 0.237 local terms energy: -423.815028 where: bonds (distance) C4'-P energy: -76.539 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -59.253 tors. eta vs tors. theta energy: -130.026 Dist. restrs. and SS energy: 5.564 (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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1368.895123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.895123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.835120 (E_RNA) where: Base-Base interactions energy: -973.555 where: short stacking energy: -410.908 Base-Backbone interact. energy: 3.103 local terms energy: -401.826915 where: bonds (distance) C4'-P energy: -77.548 bonds (distance) P-C4' energy: -74.059 flat angles C4'-P-C4' energy: -88.429 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -111.641 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1337.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.002799 (E_RNA) where: Base-Base interactions energy: -970.685 where: short stacking energy: -398.756 Base-Backbone interact. energy: 0.892 local terms energy: -374.209513 where: bonds (distance) C4'-P energy: -65.758 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -75.451 flat angles P-C4'-P energy: -53.412 tors. eta vs tors. theta energy: -109.535 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1322.622747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.622747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.113741 (E_RNA) where: Base-Base interactions energy: -964.693 where: short stacking energy: -383.123 Base-Backbone interact. energy: -2.036 local terms energy: -364.385120 where: bonds (distance) C4'-P energy: -65.501 bonds (distance) P-C4' energy: -71.308 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -109.300 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1283.839074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.839074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.286222 (E_RNA) where: Base-Base interactions energy: -934.018 where: short stacking energy: -384.516 Base-Backbone interact. energy: 2.174 local terms energy: -354.442389 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -96.883 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1263.595447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.595447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.691552 (E_RNA) where: Base-Base interactions energy: -900.338 where: short stacking energy: -358.261 Base-Backbone interact. energy: -2.742 local terms energy: -363.611511 where: bonds (distance) C4'-P energy: -75.744 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -103.888 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1216.569588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.569588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.069046 (E_RNA) where: Base-Base interactions energy: -845.303 where: short stacking energy: -336.552 Base-Backbone interact. energy: 1.858 local terms energy: -376.624063 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -71.597 flat angles C4'-P-C4' energy: -72.024 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -110.830 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1607.407300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.407300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.275197 (E_RNA) where: Base-Base interactions energy: -1176.635 where: short stacking energy: -469.762 Base-Backbone interact. energy: -0.383 local terms energy: -431.257260 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -77.865 flat angles C4'-P-C4' energy: -90.789 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -134.252 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: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1557.067843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.067843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.227534 (E_RNA) where: Base-Base interactions energy: -1117.795 where: short stacking energy: -449.971 Base-Backbone interact. energy: -0.991 local terms energy: -439.441471 where: bonds (distance) C4'-P energy: -84.920 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -86.376 flat angles P-C4'-P energy: -64.455 tors. eta vs tors. theta energy: -128.343 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1477.614094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.614094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.527716 (E_RNA) where: Base-Base interactions energy: -1069.654 where: short stacking energy: -402.225 Base-Backbone interact. energy: 1.918 local terms energy: -410.792118 where: bonds (distance) C4'-P energy: -79.282 bonds (distance) P-C4' energy: -78.246 flat angles C4'-P-C4' energy: -84.847 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -109.594 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1452.222472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.222472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.427062 (E_RNA) where: Base-Base interactions energy: -1032.566 where: short stacking energy: -412.632 Base-Backbone interact. energy: -1.142 local terms energy: -422.719697 where: bonds (distance) C4'-P energy: -71.286 bonds (distance) P-C4' energy: -83.680 flat angles C4'-P-C4' energy: -90.294 flat angles P-C4'-P energy: -64.517 tors. eta vs tors. theta energy: -112.943 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1377.796186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.796186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.039839 (E_RNA) where: Base-Base interactions energy: -982.270 where: short stacking energy: -398.557 Base-Backbone interact. energy: -1.973 local terms energy: -394.797532 where: bonds (distance) C4'-P energy: -63.989 bonds (distance) P-C4' energy: -82.934 flat angles C4'-P-C4' energy: -91.150 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -109.660 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1375.629676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.629676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.990847 (E_RNA) where: Base-Base interactions energy: -989.606 where: short stacking energy: -388.658 Base-Backbone interact. energy: -1.265 local terms energy: -388.836149 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -80.381 flat angles C4'-P-C4' energy: -86.594 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -105.579 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1324.695483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.695483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.827964 (E_RNA) where: Base-Base interactions energy: -964.346 where: short stacking energy: -392.941 Base-Backbone interact. energy: 3.621 local terms energy: -371.103331 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -64.038 tors. eta vs tors. theta energy: -112.965 Dist. restrs. and SS energy: 7.132 (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: 205 Temperature: 1.250000 Total energy: -1283.926307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.926307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.664456 (E_RNA) where: Base-Base interactions energy: -923.732 where: short stacking energy: -365.753 Base-Backbone interact. energy: -1.373 local terms energy: -360.559175 where: bonds (distance) C4'-P energy: -74.955 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -82.828 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -102.459 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1243.982831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.982831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.657966 (E_RNA) where: Base-Base interactions energy: -887.205 where: short stacking energy: -356.776 Base-Backbone interact. energy: -0.995 local terms energy: -364.506995 where: bonds (distance) C4'-P energy: -79.279 bonds (distance) P-C4' energy: -65.900 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -91.550 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1214.720515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.720515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.896146 (E_RNA) where: Base-Base interactions energy: -883.590 where: short stacking energy: -346.799 Base-Backbone interact. energy: -2.929 local terms energy: -333.377858 where: bonds (distance) C4'-P energy: -57.775 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -75.585 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -99.630 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1592.940055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.940055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.302263 (E_RNA) where: Base-Base interactions energy: -1161.203 where: short stacking energy: -456.388 Base-Backbone interact. energy: 0.042 local terms energy: -433.141914 where: bonds (distance) C4'-P energy: -80.211 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -95.336 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -130.939 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1585.048191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.048191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.326686 (E_RNA) where: Base-Base interactions energy: -1133.167 where: short stacking energy: -458.074 Base-Backbone interact. energy: -1.136 local terms energy: -451.566832 where: bonds (distance) C4'-P energy: -86.224 bonds (distance) P-C4' energy: -79.527 flat angles C4'-P-C4' energy: -94.598 flat angles P-C4'-P energy: -71.106 tors. eta vs tors. theta energy: -120.111 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1488.956481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.956481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.642078 (E_RNA) where: Base-Base interactions energy: -1074.772 where: short stacking energy: -433.906 Base-Backbone interact. energy: -1.455 local terms energy: -417.414528 where: bonds (distance) C4'-P energy: -73.440 bonds (distance) P-C4' energy: -79.183 flat angles C4'-P-C4' energy: -87.212 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -126.511 Dist. restrs. and SS energy: 4.686 (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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1460.385863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.385863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.653099 (E_RNA) where: Base-Base interactions energy: -1062.614 where: short stacking energy: -420.221 Base-Backbone interact. energy: -2.072 local terms energy: -401.967290 where: bonds (distance) C4'-P energy: -67.093 bonds (distance) P-C4' energy: -70.943 flat angles C4'-P-C4' energy: -82.869 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -125.332 Dist. restrs. and SS energy: 6.267 (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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1390.536057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.536057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.746712 (E_RNA) where: Base-Base interactions energy: -1000.530 where: short stacking energy: -406.718 Base-Backbone interact. energy: 1.936 local terms energy: -393.152479 where: bonds (distance) C4'-P energy: -79.940 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -90.274 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -115.991 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1363.193075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.193075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.433199 (E_RNA) where: Base-Base interactions energy: -985.164 where: short stacking energy: -403.288 Base-Backbone interact. energy: -1.070 local terms energy: -380.200041 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -83.971 flat angles C4'-P-C4' energy: -78.150 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -98.965 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1321.533302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.533302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.444075 (E_RNA) where: Base-Base interactions energy: -948.677 where: short stacking energy: -366.936 Base-Backbone interact. energy: -0.186 local terms energy: -378.581316 where: bonds (distance) C4'-P energy: -73.003 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -83.517 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -105.171 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1281.165446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.165446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.175576 (E_RNA) where: Base-Base interactions energy: -921.883 where: short stacking energy: -363.287 Base-Backbone interact. energy: -0.089 local terms energy: -361.203700 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -74.983 flat angles C4'-P-C4' energy: -69.154 flat angles P-C4'-P energy: -56.989 tors. eta vs tors. theta energy: -96.705 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: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1241.989729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.989729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.459151 (E_RNA) where: Base-Base interactions energy: -904.743 where: short stacking energy: -354.273 Base-Backbone interact. energy: -0.962 local terms energy: -339.754602 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -56.833 tors. eta vs tors. theta energy: -98.436 Dist. restrs. and SS energy: 3.469 (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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1212.841672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.841672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.283119 (E_RNA) where: Base-Base interactions energy: -878.626 where: short stacking energy: -360.817 Base-Backbone interact. energy: 2.038 local terms energy: -340.695416 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -102.034 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1609.433906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.433906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.679286 (E_RNA) where: Base-Base interactions energy: -1161.001 where: short stacking energy: -469.472 Base-Backbone interact. energy: -0.946 local terms energy: -452.732113 where: bonds (distance) C4'-P energy: -80.546 bonds (distance) P-C4' energy: -88.146 flat angles C4'-P-C4' energy: -90.330 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -128.206 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1559.511725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.511725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.175019 (E_RNA) where: Base-Base interactions energy: -1124.314 where: short stacking energy: -432.164 Base-Backbone interact. energy: -0.521 local terms energy: -435.340013 where: bonds (distance) C4'-P energy: -72.844 bonds (distance) P-C4' energy: -76.962 flat angles C4'-P-C4' energy: -93.809 flat angles P-C4'-P energy: -66.549 tors. eta vs tors. theta energy: -125.176 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: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1490.902068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.902068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.002622 (E_RNA) where: Base-Base interactions energy: -1070.881 where: short stacking energy: -415.009 Base-Backbone interact. energy: -1.868 local terms energy: -425.254240 where: bonds (distance) C4'-P energy: -79.215 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -87.525 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -113.555 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1473.921095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.921095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.741748 (E_RNA) where: Base-Base interactions energy: -1068.023 where: short stacking energy: -424.720 Base-Backbone interact. energy: -3.438 local terms energy: -408.280871 where: bonds (distance) C4'-P energy: -70.475 bonds (distance) P-C4' energy: -70.477 flat angles C4'-P-C4' energy: -90.675 flat angles P-C4'-P energy: -57.747 tors. eta vs tors. theta energy: -118.908 Dist. restrs. and SS energy: 5.821 (S_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: 207 Temperature: 1.100000 Total energy: -1381.465183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.465183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.992848 (E_RNA) where: Base-Base interactions energy: -994.826 where: short stacking energy: -407.280 Base-Backbone interact. energy: -1.149 local terms energy: -386.017425 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -90.973 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -111.244 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1372.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.495480 (E_RNA) where: Base-Base interactions energy: -973.645 where: short stacking energy: -385.691 Base-Backbone interact. energy: 0.679 local terms energy: -403.528736 where: bonds (distance) C4'-P energy: -70.352 bonds (distance) P-C4' energy: -78.300 flat angles C4'-P-C4' energy: -85.713 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -110.044 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1299.461829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.461829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.231011 (E_RNA) where: Base-Base interactions energy: -933.085 where: short stacking energy: -372.349 Base-Backbone interact. energy: -0.107 local terms energy: -372.039044 where: bonds (distance) C4'-P energy: -75.708 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -75.717 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -101.529 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1340.785083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.785083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.912806 (E_RNA) where: Base-Base interactions energy: -979.884 where: short stacking energy: -381.736 Base-Backbone interact. energy: 2.400 local terms energy: -364.429178 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -64.115 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -109.729 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1261.961912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.961912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.135277 (E_RNA) where: Base-Base interactions energy: -920.851 where: short stacking energy: -371.972 Base-Backbone interact. energy: -1.634 local terms energy: -341.651127 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -105.769 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1207.946686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.946686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.771541 (E_RNA) where: Base-Base interactions energy: -890.615 where: short stacking energy: -351.328 Base-Backbone interact. energy: -0.174 local terms energy: -323.982569 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -64.661 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 6.825 (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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1577.777649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.777649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.858215 (E_RNA) where: Base-Base interactions energy: -1120.566 where: short stacking energy: -450.120 Base-Backbone interact. energy: -1.217 local terms energy: -457.075091 where: bonds (distance) C4'-P energy: -88.246 bonds (distance) P-C4' energy: -85.938 flat angles C4'-P-C4' energy: -96.189 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -127.908 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1579.861340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.861340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.821553 (E_RNA) where: Base-Base interactions energy: -1136.672 where: short stacking energy: -464.787 Base-Backbone interact. energy: 0.274 local terms energy: -447.423152 where: bonds (distance) C4'-P energy: -74.560 bonds (distance) P-C4' energy: -85.632 flat angles C4'-P-C4' energy: -94.933 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -129.475 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1482.729644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.729644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.864160 (E_RNA) where: Base-Base interactions energy: -1057.279 where: short stacking energy: -422.724 Base-Backbone interact. energy: -1.042 local terms energy: -430.578135 where: bonds (distance) C4'-P energy: -76.087 bonds (distance) P-C4' energy: -79.931 flat angles C4'-P-C4' energy: -92.784 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -121.475 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1466.725689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.725689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.282381 (E_RNA) where: Base-Base interactions energy: -1025.745 where: short stacking energy: -413.413 Base-Backbone interact. energy: -1.779 local terms energy: -446.758681 where: bonds (distance) C4'-P energy: -78.745 bonds (distance) P-C4' energy: -82.757 flat angles C4'-P-C4' energy: -95.004 flat angles P-C4'-P energy: -66.962 tors. eta vs tors. theta energy: -123.292 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1385.953560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.953560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.527000 (E_RNA) where: Base-Base interactions energy: -1003.816 where: short stacking energy: -391.135 Base-Backbone interact. energy: 0.501 local terms energy: -383.212136 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -81.320 flat angles C4'-P-C4' energy: -78.438 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -104.354 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1358.032489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.032489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.492674 (E_RNA) where: Base-Base interactions energy: -969.167 where: short stacking energy: -371.272 Base-Backbone interact. energy: -1.290 local terms energy: -390.035259 where: bonds (distance) C4'-P energy: -82.100 bonds (distance) P-C4' energy: -74.175 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -106.452 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1356.279460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.279460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.515523 (E_RNA) where: Base-Base interactions energy: -978.655 where: short stacking energy: -385.198 Base-Backbone interact. energy: -0.549 local terms energy: -380.310873 where: bonds (distance) C4'-P energy: -63.414 bonds (distance) P-C4' energy: -75.099 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -110.726 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1267.954593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.954593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.639664 (E_RNA) where: Base-Base interactions energy: -922.492 where: short stacking energy: -362.029 Base-Backbone interact. energy: -0.632 local terms energy: -346.515987 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -76.052 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -106.867 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1217.408022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.408022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.705937 (E_RNA) where: Base-Base interactions energy: -899.894 where: short stacking energy: -347.674 Base-Backbone interact. energy: -1.441 local terms energy: -318.694764 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -66.093 flat angles C4'-P-C4' energy: -67.362 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -88.796 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1189.212004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.212004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.390438 (E_RNA) where: Base-Base interactions energy: -872.067 where: short stacking energy: -346.945 Base-Backbone interact. energy: -1.505 local terms energy: -318.817865 where: bonds (distance) C4'-P energy: -68.364 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -93.359 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1574.542288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.542288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.166665 (E_RNA) where: Base-Base interactions energy: -1127.451 where: short stacking energy: -450.319 Base-Backbone interact. energy: -0.716 local terms energy: -447.000515 where: bonds (distance) C4'-P energy: -78.687 bonds (distance) P-C4' energy: -86.155 flat angles C4'-P-C4' energy: -99.373 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: -130.461 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: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1576.306661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.306661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.558235 (E_RNA) where: Base-Base interactions energy: -1140.952 where: short stacking energy: -434.118 Base-Backbone interact. energy: 0.306 local terms energy: -437.912321 where: bonds (distance) C4'-P energy: -77.391 bonds (distance) P-C4' energy: -81.106 flat angles C4'-P-C4' energy: -91.263 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -125.329 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1488.396346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.396346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.648448 (E_RNA) where: Base-Base interactions energy: -1073.964 where: short stacking energy: -414.949 Base-Backbone interact. energy: 1.136 local terms energy: -420.821025 where: bonds (distance) C4'-P energy: -76.442 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -82.321 flat angles P-C4'-P energy: -67.467 tors. eta vs tors. theta energy: -121.578 Dist. restrs. and SS energy: 5.252 (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: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1435.553959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.553959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.282035 (E_RNA) where: Base-Base interactions energy: -1041.653 where: short stacking energy: -410.784 Base-Backbone interact. energy: -0.133 local terms energy: -395.496097 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -73.444 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -65.777 tors. eta vs tors. theta energy: -114.994 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1394.866436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.866436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.818387 (E_RNA) where: Base-Base interactions energy: -984.723 where: short stacking energy: -402.657 Base-Backbone interact. energy: -0.905 local terms energy: -410.190887 where: bonds (distance) C4'-P energy: -67.563 bonds (distance) P-C4' energy: -80.336 flat angles C4'-P-C4' energy: -91.683 flat angles P-C4'-P energy: -59.457 tors. eta vs tors. theta energy: -111.152 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1394.206193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.206193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.707146 (E_RNA) where: Base-Base interactions energy: -1018.771 where: short stacking energy: -407.693 Base-Backbone interact. energy: -0.565 local terms energy: -376.370421 where: bonds (distance) C4'-P energy: -66.251 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -77.184 flat angles P-C4'-P energy: -59.403 tors. eta vs tors. theta energy: -102.298 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1323.665125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.665125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.954444 (E_RNA) where: Base-Base interactions energy: -917.838 where: short stacking energy: -375.712 Base-Backbone interact. energy: -1.544 local terms energy: -408.776920 where: bonds (distance) C4'-P energy: -77.939 bonds (distance) P-C4' energy: -75.257 flat angles C4'-P-C4' energy: -89.828 flat angles P-C4'-P energy: -61.790 tors. eta vs tors. theta energy: -103.963 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1295.380441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.380441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.581135 (E_RNA) where: Base-Base interactions energy: -945.477 where: short stacking energy: -366.354 Base-Backbone interact. energy: -1.816 local terms energy: -349.287934 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -68.534 flat angles C4'-P-C4' energy: -80.706 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -96.535 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1234.729052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.729052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.066062 (E_RNA) where: Base-Base interactions energy: -895.217 where: short stacking energy: -362.562 Base-Backbone interact. energy: -1.260 local terms energy: -344.290500 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -71.296 flat angles P-C4'-P energy: -53.417 tors. eta vs tors. theta energy: -98.304 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1208.441695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.441695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.709124 (E_RNA) where: Base-Base interactions energy: -891.004 where: short stacking energy: -344.874 Base-Backbone interact. energy: 1.676 local terms energy: -320.380883 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -92.087 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1611.777560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.777560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.480122 (E_RNA) where: Base-Base interactions energy: -1161.608 where: short stacking energy: -449.285 Base-Backbone interact. energy: -0.801 local terms energy: -451.071352 where: bonds (distance) C4'-P energy: -80.570 bonds (distance) P-C4' energy: -86.409 flat angles C4'-P-C4' energy: -89.850 flat angles P-C4'-P energy: -62.202 tors. eta vs tors. theta energy: -132.039 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1560.843809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.843809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.873308 (E_RNA) where: Base-Base interactions energy: -1123.171 where: short stacking energy: -447.127 Base-Backbone interact. energy: -1.222 local terms energy: -437.480219 where: bonds (distance) C4'-P energy: -76.623 bonds (distance) P-C4' energy: -80.613 flat angles C4'-P-C4' energy: -92.331 flat angles P-C4'-P energy: -61.606 tors. eta vs tors. theta energy: -126.308 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1499.096424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.096424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.317447 (E_RNA) where: Base-Base interactions energy: -1064.737 where: short stacking energy: -429.745 Base-Backbone interact. energy: -5.267 local terms energy: -435.313667 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -91.856 flat angles P-C4'-P energy: -66.356 tors. eta vs tors. theta energy: -122.256 Dist. restrs. and SS energy: 6.221 (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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1433.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.381366 (E_RNA) where: Base-Base interactions energy: -1048.889 where: short stacking energy: -419.191 Base-Backbone interact. energy: -1.376 local terms energy: -385.116592 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -83.246 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -118.023 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1368.466925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.466925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.707001 (E_RNA) where: Base-Base interactions energy: -1000.723 where: short stacking energy: -395.835 Base-Backbone interact. energy: -0.625 local terms energy: -368.665137 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -73.791 flat angles C4'-P-C4' energy: -80.173 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -105.859 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1358.172319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.172319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.763200 (E_RNA) where: Base-Base interactions energy: -970.658 where: short stacking energy: -381.522 Base-Backbone interact. energy: 1.525 local terms energy: -392.630607 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -75.487 flat angles C4'-P-C4' energy: -87.226 flat angles P-C4'-P energy: -56.711 tors. eta vs tors. theta energy: -111.811 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1313.719832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.719832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.254106 (E_RNA) where: Base-Base interactions energy: -936.577 where: short stacking energy: -359.613 Base-Backbone interact. energy: -2.168 local terms energy: -380.509097 where: bonds (distance) C4'-P energy: -76.625 bonds (distance) P-C4' energy: -76.226 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -93.701 Dist. restrs. and SS energy: 5.534 (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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1292.176358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.176358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.895539 (E_RNA) where: Base-Base interactions energy: -918.300 where: short stacking energy: -345.666 Base-Backbone interact. energy: -1.405 local terms energy: -379.541608 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -68.408 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -102.072 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1286.279521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.279521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.849674 (E_RNA) where: Base-Base interactions energy: -922.093 where: short stacking energy: -368.788 Base-Backbone interact. energy: 0.049 local terms energy: -365.811795 where: bonds (distance) C4'-P energy: -70.370 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -83.415 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -103.836 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1214.565137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.565137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.416590 (E_RNA) where: Base-Base interactions energy: -878.822 where: short stacking energy: -351.612 Base-Backbone interact. energy: -1.766 local terms energy: -342.828578 where: bonds (distance) C4'-P energy: -68.597 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -92.065 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1619.538241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.538241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.640450 (E_RNA) where: Base-Base interactions energy: -1169.224 where: short stacking energy: -453.575 Base-Backbone interact. energy: -1.162 local terms energy: -451.254725 where: bonds (distance) C4'-P energy: -77.132 bonds (distance) P-C4' energy: -92.629 flat angles C4'-P-C4' energy: -89.955 flat angles P-C4'-P energy: -61.881 tors. eta vs tors. theta energy: -129.657 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1542.593934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.593934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.188529 (E_RNA) where: Base-Base interactions energy: -1105.101 where: short stacking energy: -444.921 Base-Backbone interact. energy: -0.871 local terms energy: -437.217196 where: bonds (distance) C4'-P energy: -77.515 bonds (distance) P-C4' energy: -82.970 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -71.440 tors. eta vs tors. theta energy: -119.813 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1477.683552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.683552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.894599 (E_RNA) where: Base-Base interactions energy: -1063.033 where: short stacking energy: -408.495 Base-Backbone interact. energy: -1.755 local terms energy: -417.107029 where: bonds (distance) C4'-P energy: -79.937 bonds (distance) P-C4' energy: -76.210 flat angles C4'-P-C4' energy: -92.187 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -112.408 Dist. restrs. and SS energy: 4.211 (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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1388.471350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.471350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.747790 (E_RNA) where: Base-Base interactions energy: -988.484 where: short stacking energy: -377.659 Base-Backbone interact. energy: -0.180 local terms energy: -403.083438 where: bonds (distance) C4'-P energy: -77.918 bonds (distance) P-C4' energy: -90.396 flat angles C4'-P-C4' energy: -78.803 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -105.743 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1400.889525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.889525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.289150 (E_RNA) where: Base-Base interactions energy: -1002.655 where: short stacking energy: -411.078 Base-Backbone interact. energy: -0.543 local terms energy: -399.090450 where: bonds (distance) C4'-P energy: -73.898 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -90.327 flat angles P-C4'-P energy: -54.265 tors. eta vs tors. theta energy: -115.563 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1352.262350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.262350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.560380 (E_RNA) where: Base-Base interactions energy: -984.165 where: short stacking energy: -391.981 Base-Backbone interact. energy: -1.700 local terms energy: -368.695717 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -78.762 flat angles P-C4'-P energy: -59.737 tors. eta vs tors. theta energy: -101.018 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1319.154378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.154378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.134659 (E_RNA) where: Base-Base interactions energy: -945.528 where: short stacking energy: -360.222 Base-Backbone interact. energy: 3.282 local terms energy: -378.888703 where: bonds (distance) C4'-P energy: -73.777 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -102.368 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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1305.333602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.333602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.366635 (E_RNA) where: Base-Base interactions energy: -914.981 where: short stacking energy: -362.067 Base-Backbone interact. energy: 2.243 local terms energy: -399.064826 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -73.223 flat angles C4'-P-C4' energy: -89.303 flat angles P-C4'-P energy: -61.654 tors. eta vs tors. theta energy: -106.275 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1278.658914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.658914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.008973 (E_RNA) where: Base-Base interactions energy: -920.366 where: short stacking energy: -357.614 Base-Backbone interact. energy: -1.778 local terms energy: -357.865040 where: bonds (distance) C4'-P energy: -65.416 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -85.230 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -96.307 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1215.928967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.928967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.606674 (E_RNA) where: Base-Base interactions energy: -877.563 where: short stacking energy: -343.506 Base-Backbone interact. energy: -1.594 local terms energy: -346.449611 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -78.835 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -103.159 Dist. restrs. and SS energy: 9.678 (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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1605.103694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.103694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.193137 (E_RNA) where: Base-Base interactions energy: -1170.679 where: short stacking energy: -448.892 Base-Backbone interact. energy: -4.022 local terms energy: -431.492332 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -79.258 flat angles C4'-P-C4' energy: -90.431 flat angles P-C4'-P energy: -57.407 tors. eta vs tors. theta energy: -125.528 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1531.215573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.215573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.750594 (E_RNA) where: Base-Base interactions energy: -1088.419 where: short stacking energy: -432.325 Base-Backbone interact. energy: -0.481 local terms energy: -442.850327 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -92.868 flat angles P-C4'-P energy: -68.481 tors. eta vs tors. theta energy: -125.288 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1492.774283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.774283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.727384 (E_RNA) where: Base-Base interactions energy: -1051.531 where: short stacking energy: -409.462 Base-Backbone interact. energy: 0.058 local terms energy: -444.254220 where: bonds (distance) C4'-P energy: -82.146 bonds (distance) P-C4' energy: -88.822 flat angles C4'-P-C4' energy: -85.067 flat angles P-C4'-P energy: -64.063 tors. eta vs tors. theta energy: -124.155 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1410.248712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.248712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.606805 (E_RNA) where: Base-Base interactions energy: -1019.185 where: short stacking energy: -422.672 Base-Backbone interact. energy: -1.346 local terms energy: -391.076021 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -57.830 tors. eta vs tors. theta energy: -117.892 Dist. restrs. and SS energy: 1.358 (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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1424.651198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.651198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.144259 (E_RNA) where: Base-Base interactions energy: -1003.047 where: short stacking energy: -397.613 Base-Backbone interact. energy: -1.313 local terms energy: -420.784864 where: bonds (distance) C4'-P energy: -70.618 bonds (distance) P-C4' energy: -78.706 flat angles C4'-P-C4' energy: -95.114 flat angles P-C4'-P energy: -54.309 tors. eta vs tors. theta energy: -122.037 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1354.272795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.272795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.291556 (E_RNA) where: Base-Base interactions energy: -962.429 where: short stacking energy: -396.513 Base-Backbone interact. energy: -1.557 local terms energy: -392.306353 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -76.375 flat angles C4'-P-C4' energy: -85.731 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -111.460 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1306.084566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.084566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.970042 (E_RNA) where: Base-Base interactions energy: -930.573 where: short stacking energy: -375.398 Base-Backbone interact. energy: -2.966 local terms energy: -378.529672 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -86.696 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -100.553 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1310.464694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.464694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.170699 (E_RNA) where: Base-Base interactions energy: -936.471 where: short stacking energy: -376.445 Base-Backbone interact. energy: -1.308 local terms energy: -374.391641 where: bonds (distance) C4'-P energy: -76.479 bonds (distance) P-C4' energy: -68.880 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -95.410 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1238.250724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.250724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.150183 (E_RNA) where: Base-Base interactions energy: -908.815 where: short stacking energy: -353.472 Base-Backbone interact. energy: -0.892 local terms energy: -333.442344 where: bonds (distance) C4'-P energy: -59.949 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -76.244 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -102.079 Dist. restrs. and SS energy: 4.899 (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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1248.821759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.821759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.413563 (E_RNA) where: Base-Base interactions energy: -921.741 where: short stacking energy: -350.421 Base-Backbone interact. energy: -1.396 local terms energy: -327.276257 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -69.378 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -89.380 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1621.541016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.541016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.437647 (E_RNA) where: Base-Base interactions energy: -1180.964 where: short stacking energy: -459.073 Base-Backbone interact. energy: -0.793 local terms energy: -440.679872 where: bonds (distance) C4'-P energy: -80.234 bonds (distance) P-C4' energy: -85.064 flat angles C4'-P-C4' energy: -94.350 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -125.654 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: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1563.194035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.194035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.759701 (E_RNA) where: Base-Base interactions energy: -1109.976 where: short stacking energy: -449.363 Base-Backbone interact. energy: -0.632 local terms energy: -453.151230 where: bonds (distance) C4'-P energy: -72.892 bonds (distance) P-C4' energy: -82.448 flat angles C4'-P-C4' energy: -103.929 flat angles P-C4'-P energy: -65.123 tors. eta vs tors. theta energy: -128.759 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1498.419495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.419495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.772054 (E_RNA) where: Base-Base interactions energy: -1071.869 where: short stacking energy: -418.162 Base-Backbone interact. energy: -0.496 local terms energy: -430.406526 where: bonds (distance) C4'-P energy: -73.834 bonds (distance) P-C4' energy: -75.316 flat angles C4'-P-C4' energy: -98.437 flat angles P-C4'-P energy: -61.549 tors. eta vs tors. theta energy: -121.271 Dist. restrs. and SS energy: 4.353 (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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1446.506872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.506872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.805607 (E_RNA) where: Base-Base interactions energy: -1014.261 where: short stacking energy: -396.588 Base-Backbone interact. energy: -1.120 local terms energy: -432.424541 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -88.096 flat angles C4'-P-C4' energy: -96.613 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -110.621 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1377.313120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.313120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.445081 (E_RNA) where: Base-Base interactions energy: -989.058 where: short stacking energy: -399.577 Base-Backbone interact. energy: 0.373 local terms energy: -393.043347 where: bonds (distance) C4'-P energy: -76.288 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -82.018 flat angles P-C4'-P energy: -62.418 tors. eta vs tors. theta energy: -104.989 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1360.102222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.102222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.140285 (E_RNA) where: Base-Base interactions energy: -974.650 where: short stacking energy: -385.286 Base-Backbone interact. energy: -2.754 local terms energy: -383.736305 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -85.166 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -104.322 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: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1338.616770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.616770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.795680 (E_RNA) where: Base-Base interactions energy: -976.289 where: short stacking energy: -389.735 Base-Backbone interact. energy: -0.811 local terms energy: -364.476037 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -84.872 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -101.481 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1310.962675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.962675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.483762 (E_RNA) where: Base-Base interactions energy: -947.699 where: short stacking energy: -371.479 Base-Backbone interact. energy: -0.622 local terms energy: -367.163162 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -71.989 flat angles C4'-P-C4' energy: -70.659 flat angles P-C4'-P energy: -60.840 tors. eta vs tors. theta energy: -107.177 Dist. restrs. and SS energy: 4.521 (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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1291.743065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.743065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.475622 (E_RNA) where: Base-Base interactions energy: -930.723 where: short stacking energy: -370.894 Base-Backbone interact. energy: -1.381 local terms energy: -364.371472 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -80.411 flat angles C4'-P-C4' energy: -74.486 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -107.718 Dist. restrs. and SS energy: 4.733 (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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1229.027117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.027117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.500962 (E_RNA) where: Base-Base interactions energy: -894.593 where: short stacking energy: -358.989 Base-Backbone interact. energy: -0.793 local terms energy: -338.670817 where: bonds (distance) C4'-P energy: -67.618 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -47.431 tors. eta vs tors. theta energy: -98.505 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1621.659341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.659341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.371230 (E_RNA) where: Base-Base interactions energy: -1162.935 where: short stacking energy: -465.716 Base-Backbone interact. energy: -2.033 local terms energy: -458.403243 where: bonds (distance) C4'-P energy: -76.417 bonds (distance) P-C4' energy: -84.984 flat angles C4'-P-C4' energy: -94.282 flat angles P-C4'-P energy: -71.794 tors. eta vs tors. theta energy: -130.926 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1540.747945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.747945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.724639 (E_RNA) where: Base-Base interactions energy: -1099.231 where: short stacking energy: -444.263 Base-Backbone interact. energy: 4.628 local terms energy: -447.121494 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -77.132 flat angles C4'-P-C4' energy: -93.678 flat angles P-C4'-P energy: -72.823 tors. eta vs tors. theta energy: -129.010 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1438.587677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.587677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.405012 (E_RNA) where: Base-Base interactions energy: -1019.098 where: short stacking energy: -412.888 Base-Backbone interact. energy: 4.945 local terms energy: -425.252049 where: bonds (distance) C4'-P energy: -71.671 bonds (distance) P-C4' energy: -87.812 flat angles C4'-P-C4' energy: -88.018 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -117.058 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1485.629787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.629787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.357352 (E_RNA) where: Base-Base interactions energy: -1087.072 where: short stacking energy: -414.599 Base-Backbone interact. energy: -0.465 local terms energy: -400.820844 where: bonds (distance) C4'-P energy: -63.771 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -91.199 flat angles P-C4'-P energy: -58.058 tors. eta vs tors. theta energy: -124.736 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1408.342671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.342671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.305174 (E_RNA) where: Base-Base interactions energy: -1015.465 where: short stacking energy: -403.649 Base-Backbone interact. energy: 1.251 local terms energy: -397.091003 where: bonds (distance) C4'-P energy: -64.644 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -86.194 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -121.466 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1351.804054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.804054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.070389 (E_RNA) where: Base-Base interactions energy: -978.744 where: short stacking energy: -403.064 Base-Backbone interact. energy: 2.789 local terms energy: -381.115083 where: bonds (distance) C4'-P energy: -75.782 bonds (distance) P-C4' energy: -66.020 flat angles C4'-P-C4' energy: -80.663 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -105.543 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1338.656284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.656284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.705745 (E_RNA) where: Base-Base interactions energy: -972.435 where: short stacking energy: -398.628 Base-Backbone interact. energy: 0.414 local terms energy: -368.684926 where: bonds (distance) C4'-P energy: -62.671 bonds (distance) P-C4' energy: -73.120 flat angles C4'-P-C4' energy: -82.697 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -99.910 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1289.728743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.728743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.952185 (E_RNA) where: Base-Base interactions energy: -922.063 where: short stacking energy: -363.630 Base-Backbone interact. energy: 0.597 local terms energy: -369.486339 where: bonds (distance) C4'-P energy: -70.882 bonds (distance) P-C4' energy: -74.808 flat angles C4'-P-C4' energy: -72.474 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -103.567 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1272.443473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.443473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.802629 (E_RNA) where: Base-Base interactions energy: -931.993 where: short stacking energy: -372.630 Base-Backbone interact. energy: -1.185 local terms energy: -343.624939 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -80.103 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -102.050 Dist. restrs. and SS energy: 4.359 (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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1224.843336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.843336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.396090 (E_RNA) where: Base-Base interactions energy: -900.708 where: short stacking energy: -356.398 Base-Backbone interact. energy: -2.215 local terms energy: -324.817514 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -77.519 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -96.310 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1594.998149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.998149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.795294 (E_RNA) where: Base-Base interactions energy: -1157.413 where: short stacking energy: -454.970 Base-Backbone interact. energy: -0.219 local terms energy: -439.163025 where: bonds (distance) C4'-P energy: -82.427 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -90.063 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -130.545 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: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1559.756884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.756884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.432219 (E_RNA) where: Base-Base interactions energy: -1101.924 where: short stacking energy: -437.593 Base-Backbone interact. energy: -0.602 local terms energy: -457.906636 where: bonds (distance) C4'-P energy: -88.352 bonds (distance) P-C4' energy: -88.435 flat angles C4'-P-C4' energy: -89.953 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -129.638 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1433.032090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.032090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.086534 (E_RNA) where: Base-Base interactions energy: -1009.465 where: short stacking energy: -413.326 Base-Backbone interact. energy: -0.744 local terms energy: -423.877726 where: bonds (distance) C4'-P energy: -74.570 bonds (distance) P-C4' energy: -75.673 flat angles C4'-P-C4' energy: -87.714 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -122.170 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: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1480.278923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.278923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.508563 (E_RNA) where: Base-Base interactions energy: -1074.479 where: short stacking energy: -428.995 Base-Backbone interact. energy: -1.609 local terms energy: -409.420888 where: bonds (distance) C4'-P energy: -59.740 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -97.684 flat angles P-C4'-P energy: -69.025 tors. eta vs tors. theta energy: -112.775 Dist. restrs. and SS energy: 5.230 (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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1427.187297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.187297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.956463 (E_RNA) where: Base-Base interactions energy: -1026.487 where: short stacking energy: -399.357 Base-Backbone interact. energy: -0.109 local terms energy: -404.360475 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -92.933 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -111.762 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1345.484627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.484627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.460334 (E_RNA) where: Base-Base interactions energy: -970.464 where: short stacking energy: -383.522 Base-Backbone interact. energy: -1.548 local terms energy: -374.447897 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -78.193 flat angles C4'-P-C4' energy: -85.183 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -100.055 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1310.144488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.144488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.069959 (E_RNA) where: Base-Base interactions energy: -955.080 where: short stacking energy: -380.936 Base-Backbone interact. energy: 1.933 local terms energy: -360.362745 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -73.225 flat angles C4'-P-C4' energy: -72.651 flat angles P-C4'-P energy: -55.120 tors. eta vs tors. theta energy: -95.297 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1276.712943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.712943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.341499 (E_RNA) where: Base-Base interactions energy: -899.685 where: short stacking energy: -350.933 Base-Backbone interact. energy: -0.268 local terms energy: -378.387908 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -78.962 flat angles C4'-P-C4' energy: -76.508 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -99.874 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1265.155093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.155093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.368186 (E_RNA) where: Base-Base interactions energy: -903.662 where: short stacking energy: -348.201 Base-Backbone interact. energy: 2.417 local terms energy: -368.153854 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -101.442 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1172.234233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.234233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.626439 (E_RNA) where: Base-Base interactions energy: -855.579 where: short stacking energy: -333.170 Base-Backbone interact. energy: 6.490 local terms energy: -325.536858 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -105.069 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1613.328264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.328264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.067275 (E_RNA) where: Base-Base interactions energy: -1153.242 where: short stacking energy: -452.701 Base-Backbone interact. energy: -0.435 local terms energy: -461.390707 where: bonds (distance) C4'-P energy: -83.050 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -97.643 flat angles P-C4'-P energy: -70.705 tors. eta vs tors. theta energy: -134.934 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1564.737443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.737443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.443452 (E_RNA) where: Base-Base interactions energy: -1113.252 where: short stacking energy: -439.379 Base-Backbone interact. energy: -0.478 local terms energy: -452.713274 where: bonds (distance) C4'-P energy: -91.206 bonds (distance) P-C4' energy: -69.050 flat angles C4'-P-C4' energy: -101.267 flat angles P-C4'-P energy: -66.272 tors. eta vs tors. theta energy: -124.919 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1524.074128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.074128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.346677 (E_RNA) where: Base-Base interactions energy: -1093.742 where: short stacking energy: -439.646 Base-Backbone interact. energy: 2.854 local terms energy: -434.458998 where: bonds (distance) C4'-P energy: -81.512 bonds (distance) P-C4' energy: -81.023 flat angles C4'-P-C4' energy: -95.768 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -126.652 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1428.321042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.321042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.331959 (E_RNA) where: Base-Base interactions energy: -1005.427 where: short stacking energy: -421.358 Base-Backbone interact. energy: -2.261 local terms energy: -422.643629 where: bonds (distance) C4'-P energy: -79.271 bonds (distance) P-C4' energy: -81.686 flat angles C4'-P-C4' energy: -83.119 flat angles P-C4'-P energy: -61.788 tors. eta vs tors. theta energy: -116.780 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1386.463862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.463862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.106096 (E_RNA) where: Base-Base interactions energy: -995.864 where: short stacking energy: -390.480 Base-Backbone interact. energy: 0.811 local terms energy: -395.053229 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -79.913 flat angles C4'-P-C4' energy: -83.577 flat angles P-C4'-P energy: -54.312 tors. eta vs tors. theta energy: -109.724 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1354.019222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.019222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.771846 (E_RNA) where: Base-Base interactions energy: -967.560 where: short stacking energy: -387.875 Base-Backbone interact. energy: -1.890 local terms energy: -387.321085 where: bonds (distance) C4'-P energy: -70.547 bonds (distance) P-C4' energy: -82.899 flat angles C4'-P-C4' energy: -80.946 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1347.588247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.588247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.347074 (E_RNA) where: Base-Base interactions energy: -982.746 where: short stacking energy: -394.698 Base-Backbone interact. energy: 2.038 local terms energy: -368.639129 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -73.531 flat angles P-C4'-P energy: -55.901 tors. eta vs tors. theta energy: -103.867 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1293.552113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.552113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.878914 (E_RNA) where: Base-Base interactions energy: -927.309 where: short stacking energy: -370.351 Base-Backbone interact. energy: -2.399 local terms energy: -367.426046 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -88.841 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -103.633 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1251.057215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.057215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.422815 (E_RNA) where: Base-Base interactions energy: -892.947 where: short stacking energy: -337.818 Base-Backbone interact. energy: -1.370 local terms energy: -358.676213 where: bonds (distance) C4'-P energy: -68.649 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -83.731 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -90.626 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1208.592403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.592403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.150530 (E_RNA) where: Base-Base interactions energy: -866.086 where: short stacking energy: -336.444 Base-Backbone interact. energy: -0.213 local terms energy: -347.851516 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -74.525 flat angles C4'-P-C4' energy: -75.671 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -91.871 Dist. restrs. and SS energy: 5.558 (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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1616.669806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.669806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.723787 (E_RNA) where: Base-Base interactions energy: -1170.480 where: short stacking energy: -447.086 Base-Backbone interact. energy: -0.620 local terms energy: -446.624105 where: bonds (distance) C4'-P energy: -90.355 bonds (distance) P-C4' energy: -73.360 flat angles C4'-P-C4' energy: -95.488 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -126.657 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1538.306768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.306768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.931401 (E_RNA) where: Base-Base interactions energy: -1086.058 where: short stacking energy: -427.489 Base-Backbone interact. energy: -0.136 local terms energy: -452.737435 where: bonds (distance) C4'-P energy: -85.326 bonds (distance) P-C4' energy: -80.484 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -72.933 tors. eta vs tors. theta energy: -124.117 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1485.844480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.844480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.669713 (E_RNA) where: Base-Base interactions energy: -1046.832 where: short stacking energy: -428.841 Base-Backbone interact. energy: 0.914 local terms energy: -440.750980 where: bonds (distance) C4'-P energy: -81.269 bonds (distance) P-C4' energy: -79.368 flat angles C4'-P-C4' energy: -90.277 flat angles P-C4'-P energy: -64.571 tors. eta vs tors. theta energy: -125.266 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1501.170660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.170660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.093786 (E_RNA) where: Base-Base interactions energy: -1065.968 where: short stacking energy: -425.141 Base-Backbone interact. energy: 3.882 local terms energy: -440.008270 where: bonds (distance) C4'-P energy: -82.609 bonds (distance) P-C4' energy: -81.990 flat angles C4'-P-C4' energy: -97.340 flat angles P-C4'-P energy: -59.381 tors. eta vs tors. theta energy: -118.688 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1379.534501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.534501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.332310 (E_RNA) where: Base-Base interactions energy: -996.632 where: short stacking energy: -388.717 Base-Backbone interact. energy: -1.154 local terms energy: -383.545546 where: bonds (distance) C4'-P energy: -69.892 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -80.964 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -103.928 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1354.542070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.542070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.442887 (E_RNA) where: Base-Base interactions energy: -1001.304 where: short stacking energy: -385.672 Base-Backbone interact. energy: -0.691 local terms energy: -353.447633 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -73.261 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -102.074 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1340.786397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.786397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.053205 (E_RNA) where: Base-Base interactions energy: -961.568 where: short stacking energy: -380.812 Base-Backbone interact. energy: -0.729 local terms energy: -382.756115 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -91.631 flat angles P-C4'-P energy: -62.807 tors. eta vs tors. theta energy: -104.717 Dist. restrs. and SS energy: 4.267 (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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1292.479612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.479612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.438623 (E_RNA) where: Base-Base interactions energy: -939.549 where: short stacking energy: -357.387 Base-Backbone interact. energy: 1.296 local terms energy: -355.186070 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -67.929 flat angles C4'-P-C4' energy: -85.588 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -91.898 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1249.331268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.331268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.981098 (E_RNA) where: Base-Base interactions energy: -896.060 where: short stacking energy: -350.858 Base-Backbone interact. energy: -1.927 local terms energy: -353.994215 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -70.366 flat angles P-C4'-P energy: -51.273 tors. eta vs tors. theta energy: -95.990 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1201.922395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.922395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.692913 (E_RNA) where: Base-Base interactions energy: -857.820 where: short stacking energy: -344.443 Base-Backbone interact. energy: -1.583 local terms energy: -347.289640 where: bonds (distance) C4'-P energy: -61.850 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -53.624 tors. eta vs tors. theta energy: -92.919 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1609.263849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.263849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.518408 (E_RNA) where: Base-Base interactions energy: -1157.395 where: short stacking energy: -464.572 Base-Backbone interact. energy: -2.127 local terms energy: -452.996627 where: bonds (distance) C4'-P energy: -81.330 bonds (distance) P-C4' energy: -88.942 flat angles C4'-P-C4' energy: -90.621 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -128.640 Dist. restrs. and SS energy: 3.255 (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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1553.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.260870 (E_RNA) where: Base-Base interactions energy: -1118.236 where: short stacking energy: -423.839 Base-Backbone interact. energy: -0.423 local terms energy: -435.602151 where: bonds (distance) C4'-P energy: -80.474 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -96.381 flat angles P-C4'-P energy: -62.961 tors. eta vs tors. theta energy: -125.783 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1516.933715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.933715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.472663 (E_RNA) where: Base-Base interactions energy: -1115.882 where: short stacking energy: -417.277 Base-Backbone interact. energy: 0.596 local terms energy: -402.187145 where: bonds (distance) C4'-P energy: -71.482 bonds (distance) P-C4' energy: -76.820 flat angles C4'-P-C4' energy: -85.223 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -119.780 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1479.550241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.550241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.179524 (E_RNA) where: Base-Base interactions energy: -1069.971 where: short stacking energy: -432.290 Base-Backbone interact. energy: -0.860 local terms energy: -410.348442 where: bonds (distance) C4'-P energy: -82.164 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -82.311 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -120.179 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1382.320560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.320560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.414941 (E_RNA) where: Base-Base interactions energy: -983.318 where: short stacking energy: -386.359 Base-Backbone interact. energy: -0.815 local terms energy: -399.281748 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -69.749 flat angles C4'-P-C4' energy: -87.944 flat angles P-C4'-P energy: -53.178 tors. eta vs tors. theta energy: -112.400 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1368.358424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.358424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.194937 (E_RNA) where: Base-Base interactions energy: -970.844 where: short stacking energy: -397.772 Base-Backbone interact. energy: -1.321 local terms energy: -399.029780 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -75.058 flat angles C4'-P-C4' energy: -87.647 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -113.816 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1332.341509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.341509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.476890 (E_RNA) where: Base-Base interactions energy: -966.144 where: short stacking energy: -382.971 Base-Backbone interact. energy: -0.306 local terms energy: -368.026953 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -58.338 tors. eta vs tors. theta energy: -107.634 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1322.552981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.552981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.095395 (E_RNA) where: Base-Base interactions energy: -962.707 where: short stacking energy: -394.066 Base-Backbone interact. energy: -0.665 local terms energy: -366.723479 where: bonds (distance) C4'-P energy: -64.212 bonds (distance) P-C4' energy: -63.689 flat angles C4'-P-C4' energy: -83.642 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -108.661 Dist. restrs. and SS energy: 7.542 (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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1261.501703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.501703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.639457 (E_RNA) where: Base-Base interactions energy: -897.653 where: short stacking energy: -359.018 Base-Backbone interact. energy: -0.794 local terms energy: -365.191602 where: bonds (distance) C4'-P energy: -70.402 bonds (distance) P-C4' energy: -77.810 flat angles C4'-P-C4' energy: -82.686 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -97.481 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1219.500995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.500995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.712110 (E_RNA) where: Base-Base interactions energy: -886.896 where: short stacking energy: -352.213 Base-Backbone interact. energy: 0.236 local terms energy: -338.051649 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -75.427 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -106.403 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1619.413556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.413556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.221691 (E_RNA) where: Base-Base interactions energy: -1164.097 where: short stacking energy: -466.462 Base-Backbone interact. energy: 0.538 local terms energy: -457.662515 where: bonds (distance) C4'-P energy: -77.739 bonds (distance) P-C4' energy: -84.204 flat angles C4'-P-C4' energy: -98.968 flat angles P-C4'-P energy: -67.418 tors. eta vs tors. theta energy: -129.333 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1567.934052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.934052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.696624 (E_RNA) where: Base-Base interactions energy: -1128.347 where: short stacking energy: -430.620 Base-Backbone interact. energy: -1.293 local terms energy: -439.057418 where: bonds (distance) C4'-P energy: -87.826 bonds (distance) P-C4' energy: -80.166 flat angles C4'-P-C4' energy: -94.233 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -116.217 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1493.156505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.156505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.728316 (E_RNA) where: Base-Base interactions energy: -1098.351 where: short stacking energy: -426.466 Base-Backbone interact. energy: 1.782 local terms energy: -397.159756 where: bonds (distance) C4'-P energy: -72.805 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -113.052 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1443.446689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.446689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.984831 (E_RNA) where: Base-Base interactions energy: -1056.918 where: short stacking energy: -417.515 Base-Backbone interact. energy: -1.915 local terms energy: -386.152036 where: bonds (distance) C4'-P energy: -75.088 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -83.599 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -112.181 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1378.929251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.929251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.075626 (E_RNA) where: Base-Base interactions energy: -987.278 where: short stacking energy: -396.461 Base-Backbone interact. energy: -1.034 local terms energy: -391.763834 where: bonds (distance) C4'-P energy: -72.540 bonds (distance) P-C4' energy: -74.371 flat angles C4'-P-C4' energy: -90.959 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -108.475 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1350.415999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.415999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.651240 (E_RNA) where: Base-Base interactions energy: -968.044 where: short stacking energy: -393.111 Base-Backbone interact. energy: -1.118 local terms energy: -382.489273 where: bonds (distance) C4'-P energy: -76.043 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -54.374 tors. eta vs tors. theta energy: -108.594 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1331.270205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.270205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.943386 (E_RNA) where: Base-Base interactions energy: -982.794 where: short stacking energy: -391.685 Base-Backbone interact. energy: 1.921 local terms energy: -355.071213 where: bonds (distance) C4'-P energy: -77.165 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -110.116 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1301.747889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.747889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.974794 (E_RNA) where: Base-Base interactions energy: -935.833 where: short stacking energy: -383.100 Base-Backbone interact. energy: 1.851 local terms energy: -370.993142 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -83.133 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -107.664 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1271.174254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.587584 (E_RNA) where: Base-Base interactions energy: -917.741 where: short stacking energy: -384.916 Base-Backbone interact. energy: -0.658 local terms energy: -360.188599 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -78.108 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -105.733 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1216.610838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.610838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.442608 (E_RNA) where: Base-Base interactions energy: -872.041 where: short stacking energy: -331.334 Base-Backbone interact. energy: -0.401 local terms energy: -349.000693 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -84.074 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -98.845 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1584.154844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.154844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.161390 (E_RNA) where: Base-Base interactions energy: -1132.131 where: short stacking energy: -437.385 Base-Backbone interact. energy: -1.480 local terms energy: -452.550007 where: bonds (distance) C4'-P energy: -84.982 bonds (distance) P-C4' energy: -79.223 flat angles C4'-P-C4' energy: -100.823 flat angles P-C4'-P energy: -68.615 tors. eta vs tors. theta energy: -118.907 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1541.655035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.655035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.758864 (E_RNA) where: Base-Base interactions energy: -1109.363 where: short stacking energy: -429.148 Base-Backbone interact. energy: -1.829 local terms energy: -431.567555 where: bonds (distance) C4'-P energy: -82.486 bonds (distance) P-C4' energy: -82.970 flat angles C4'-P-C4' energy: -89.064 flat angles P-C4'-P energy: -62.445 tors. eta vs tors. theta energy: -114.604 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1508.028493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.028493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.643602 (E_RNA) where: Base-Base interactions energy: -1084.826 where: short stacking energy: -422.854 Base-Backbone interact. energy: 0.346 local terms energy: -424.163695 where: bonds (distance) C4'-P energy: -77.464 bonds (distance) P-C4' energy: -77.061 flat angles C4'-P-C4' energy: -94.318 flat angles P-C4'-P energy: -47.654 tors. eta vs tors. theta energy: -127.666 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1460.707883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.707883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.326569 (E_RNA) where: Base-Base interactions energy: -1054.208 where: short stacking energy: -424.971 Base-Backbone interact. energy: -2.426 local terms energy: -404.692348 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -73.581 flat angles C4'-P-C4' energy: -87.248 flat angles P-C4'-P energy: -64.073 tors. eta vs tors. theta energy: -110.745 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1376.307004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.307004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.052381 (E_RNA) where: Base-Base interactions energy: -980.259 where: short stacking energy: -412.089 Base-Backbone interact. energy: 0.850 local terms energy: -402.643267 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -77.192 flat angles C4'-P-C4' energy: -93.350 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -108.835 Dist. restrs. and SS energy: 5.745 (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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1379.404201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.404201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.834888 (E_RNA) where: Base-Base interactions energy: -1002.807 where: short stacking energy: -403.784 Base-Backbone interact. energy: -1.650 local terms energy: -376.377969 where: bonds (distance) C4'-P energy: -79.549 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -82.008 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -105.027 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: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1336.604454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.604454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.855049 (E_RNA) where: Base-Base interactions energy: -969.190 where: short stacking energy: -376.946 Base-Backbone interact. energy: -0.189 local terms energy: -374.475924 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -78.337 flat angles C4'-P-C4' energy: -83.044 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -99.398 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1246.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.657175 (E_RNA) where: Base-Base interactions energy: -906.892 where: short stacking energy: -378.819 Base-Backbone interact. energy: 1.477 local terms energy: -344.241967 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -66.144 flat angles C4'-P-C4' energy: -73.529 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -102.483 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1305.141668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.141668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.302070 (E_RNA) where: Base-Base interactions energy: -949.746 where: short stacking energy: -364.667 Base-Backbone interact. energy: -0.474 local terms energy: -357.081665 where: bonds (distance) C4'-P energy: -74.020 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -100.031 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1179.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.380549 (E_RNA) where: Base-Base interactions energy: -866.976 where: short stacking energy: -330.938 Base-Backbone interact. energy: 3.437 local terms energy: -321.841379 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -83.699 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: 6.275 (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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1609.542042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.542042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.826069 (E_RNA) where: Base-Base interactions energy: -1165.972 where: short stacking energy: -464.273 Base-Backbone interact. energy: 1.836 local terms energy: -446.690027 where: bonds (distance) C4'-P energy: -74.466 bonds (distance) P-C4' energy: -78.907 flat angles C4'-P-C4' energy: -101.217 flat angles P-C4'-P energy: -66.292 tors. eta vs tors. theta energy: -125.808 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1549.758199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.758199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.204575 (E_RNA) where: Base-Base interactions energy: -1107.401 where: short stacking energy: -431.939 Base-Backbone interact. energy: 1.257 local terms energy: -445.060902 where: bonds (distance) C4'-P energy: -78.554 bonds (distance) P-C4' energy: -85.497 flat angles C4'-P-C4' energy: -87.012 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -122.975 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1484.510756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.510756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.884314 (E_RNA) where: Base-Base interactions energy: -1049.232 where: short stacking energy: -413.274 Base-Backbone interact. energy: 0.068 local terms energy: -435.720996 where: bonds (distance) C4'-P energy: -81.098 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -97.563 flat angles P-C4'-P energy: -60.106 tors. eta vs tors. theta energy: -129.616 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1501.705200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.705200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.500627 (E_RNA) where: Base-Base interactions energy: -1070.118 where: short stacking energy: -428.535 Base-Backbone interact. energy: 0.265 local terms energy: -433.647183 where: bonds (distance) C4'-P energy: -75.110 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -92.207 flat angles P-C4'-P energy: -70.373 tors. eta vs tors. theta energy: -126.738 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1374.253153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.253153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.338854 (E_RNA) where: Base-Base interactions energy: -970.538 where: short stacking energy: -392.040 Base-Backbone interact. energy: 0.772 local terms energy: -407.572805 where: bonds (distance) C4'-P energy: -60.441 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -79.955 flat angles P-C4'-P energy: -75.469 tors. eta vs tors. theta energy: -115.796 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1332.222646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.222646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.093784 (E_RNA) where: Base-Base interactions energy: -968.028 where: short stacking energy: -386.915 Base-Backbone interact. energy: -0.359 local terms energy: -365.706674 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -92.305 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -101.287 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1339.023633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.023633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.601472 (E_RNA) where: Base-Base interactions energy: -946.045 where: short stacking energy: -386.004 Base-Backbone interact. energy: 1.500 local terms energy: -396.056591 where: bonds (distance) C4'-P energy: -81.049 bonds (distance) P-C4' energy: -70.682 flat angles C4'-P-C4' energy: -84.051 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -105.335 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1306.508909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.508909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.263723 (E_RNA) where: Base-Base interactions energy: -935.205 where: short stacking energy: -372.613 Base-Backbone interact. energy: -0.841 local terms energy: -375.217693 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -92.040 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -107.699 Dist. restrs. and SS energy: 4.755 (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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1238.387818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.387818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.614757 (E_RNA) where: Base-Base interactions energy: -905.150 where: short stacking energy: -340.690 Base-Backbone interact. energy: 1.323 local terms energy: -337.787314 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -52.114 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1243.419230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.419230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.498523 (E_RNA) where: Base-Base interactions energy: -914.660 where: short stacking energy: -345.368 Base-Backbone interact. energy: 4.989 local terms energy: -334.827683 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -67.978 flat angles C4'-P-C4' energy: -72.415 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -94.321 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1608.390330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.390330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.666361 (E_RNA) where: Base-Base interactions energy: -1163.104 where: short stacking energy: -457.657 Base-Backbone interact. energy: 0.134 local terms energy: -445.697095 where: bonds (distance) C4'-P energy: -78.402 bonds (distance) P-C4' energy: -80.911 flat angles C4'-P-C4' energy: -100.945 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -128.440 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1548.964012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.964012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.441840 (E_RNA) where: Base-Base interactions energy: -1102.726 where: short stacking energy: -441.980 Base-Backbone interact. energy: -2.146 local terms energy: -444.570012 where: bonds (distance) C4'-P energy: -78.983 bonds (distance) P-C4' energy: -82.786 flat angles C4'-P-C4' energy: -87.506 flat angles P-C4'-P energy: -63.521 tors. eta vs tors. theta energy: -131.773 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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1505.720209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.720209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.738051 (E_RNA) where: Base-Base interactions energy: -1075.357 where: short stacking energy: -427.835 Base-Backbone interact. energy: -0.742 local terms energy: -430.638626 where: bonds (distance) C4'-P energy: -78.930 bonds (distance) P-C4' energy: -79.396 flat angles C4'-P-C4' energy: -86.445 flat angles P-C4'-P energy: -62.488 tors. eta vs tors. theta energy: -123.380 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1448.407240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.407240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.266744 (E_RNA) where: Base-Base interactions energy: -1058.102 where: short stacking energy: -407.475 Base-Backbone interact. energy: -0.367 local terms energy: -390.797905 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -92.166 flat angles P-C4'-P energy: -59.422 tors. eta vs tors. theta energy: -112.903 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1395.786721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.786721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.403795 (E_RNA) where: Base-Base interactions energy: -975.808 where: short stacking energy: -419.910 Base-Backbone interact. energy: -0.940 local terms energy: -422.656330 where: bonds (distance) C4'-P energy: -74.871 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -90.089 flat angles P-C4'-P energy: -62.343 tors. eta vs tors. theta energy: -121.203 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1357.934301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.934301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.102727 (E_RNA) where: Base-Base interactions energy: -961.133 where: short stacking energy: -401.099 Base-Backbone interact. energy: 4.452 local terms energy: -402.421637 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -79.285 flat angles C4'-P-C4' energy: -88.533 flat angles P-C4'-P energy: -62.718 tors. eta vs tors. theta energy: -107.765 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: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1343.493295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.493295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.442749 (E_RNA) where: Base-Base interactions energy: -962.652 where: short stacking energy: -388.648 Base-Backbone interact. energy: -0.953 local terms energy: -388.837095 where: bonds (distance) C4'-P energy: -81.086 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -74.867 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -103.756 Dist. restrs. and SS energy: 8.949 (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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1294.141156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.564063 (E_RNA) where: Base-Base interactions energy: -926.058 where: short stacking energy: -360.701 Base-Backbone interact. energy: -0.792 local terms energy: -369.714993 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -76.685 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -98.832 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: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1264.115249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.115249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.329476 (E_RNA) where: Base-Base interactions energy: -904.706 where: short stacking energy: -356.759 Base-Backbone interact. energy: -1.507 local terms energy: -359.116866 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -89.321 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -98.860 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1208.075850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.075850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.555095 (E_RNA) where: Base-Base interactions energy: -853.045 where: short stacking energy: -336.549 Base-Backbone interact. energy: -0.281 local terms energy: -360.229304 where: bonds (distance) C4'-P energy: -81.640 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -82.055 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -98.370 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1638.783404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.783404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.439853 (E_RNA) where: Base-Base interactions energy: -1174.020 where: short stacking energy: -460.671 Base-Backbone interact. energy: -1.798 local terms energy: -463.621714 where: bonds (distance) C4'-P energy: -78.022 bonds (distance) P-C4' energy: -97.061 flat angles C4'-P-C4' energy: -88.682 flat angles P-C4'-P energy: -67.300 tors. eta vs tors. theta energy: -132.557 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: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1514.826101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.826101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.793449 (E_RNA) where: Base-Base interactions energy: -1092.411 where: short stacking energy: -452.233 Base-Backbone interact. energy: -1.169 local terms energy: -422.212938 where: bonds (distance) C4'-P energy: -68.443 bonds (distance) P-C4' energy: -76.323 flat angles C4'-P-C4' energy: -99.081 flat angles P-C4'-P energy: -56.114 tors. eta vs tors. theta energy: -122.252 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1520.439558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.439558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.117966 (E_RNA) where: Base-Base interactions energy: -1085.573 where: short stacking energy: -444.823 Base-Backbone interact. energy: -0.292 local terms energy: -435.252862 where: bonds (distance) C4'-P energy: -68.159 bonds (distance) P-C4' energy: -76.094 flat angles C4'-P-C4' energy: -93.611 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -133.703 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1450.720298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.720298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.663108 (E_RNA) where: Base-Base interactions energy: -1037.599 where: short stacking energy: -417.813 Base-Backbone interact. energy: -1.183 local terms energy: -412.880448 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -100.485 flat angles P-C4'-P energy: -65.492 tors. eta vs tors. theta energy: -119.499 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1381.338684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.338684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.434016 (E_RNA) where: Base-Base interactions energy: -984.320 where: short stacking energy: -405.786 Base-Backbone interact. energy: 2.547 local terms energy: -403.660946 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -80.486 flat angles C4'-P-C4' energy: -81.632 flat angles P-C4'-P energy: -60.683 tors. eta vs tors. theta energy: -117.565 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1368.821946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.821946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.013425 (E_RNA) where: Base-Base interactions energy: -967.969 where: short stacking energy: -405.098 Base-Backbone interact. energy: 1.529 local terms energy: -410.574308 where: bonds (distance) C4'-P energy: -64.913 bonds (distance) P-C4' energy: -79.012 flat angles C4'-P-C4' energy: -91.479 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -124.635 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1300.031071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.031071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.374403 (E_RNA) where: Base-Base interactions energy: -939.743 where: short stacking energy: -366.127 Base-Backbone interact. energy: 0.691 local terms energy: -367.321597 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -79.134 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -100.129 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1307.295483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.295483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.452504 (E_RNA) where: Base-Base interactions energy: -922.579 where: short stacking energy: -376.582 Base-Backbone interact. energy: -0.118 local terms energy: -389.754734 where: bonds (distance) C4'-P energy: -80.690 bonds (distance) P-C4' energy: -76.048 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -100.377 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1260.182998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.182998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.864799 (E_RNA) where: Base-Base interactions energy: -917.216 where: short stacking energy: -366.268 Base-Backbone interact. energy: -0.600 local terms energy: -351.049217 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -89.316 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -95.513 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1211.381828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.381828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.033884 (E_RNA) where: Base-Base interactions energy: -883.687 where: short stacking energy: -340.251 Base-Backbone interact. energy: -1.459 local terms energy: -329.887665 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -71.609 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -87.657 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1625.044346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.044346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.848161 (E_RNA) where: Base-Base interactions energy: -1167.089 where: short stacking energy: -458.008 Base-Backbone interact. energy: -1.696 local terms energy: -457.063655 where: bonds (distance) C4'-P energy: -81.689 bonds (distance) P-C4' energy: -88.255 flat angles C4'-P-C4' energy: -95.664 flat angles P-C4'-P energy: -61.696 tors. eta vs tors. theta energy: -129.760 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: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1503.567776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.567776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.088617 (E_RNA) where: Base-Base interactions energy: -1071.389 where: short stacking energy: -431.484 Base-Backbone interact. energy: -1.934 local terms energy: -436.765720 where: bonds (distance) C4'-P energy: -72.212 bonds (distance) P-C4' energy: -80.784 flat angles C4'-P-C4' energy: -94.198 flat angles P-C4'-P energy: -58.978 tors. eta vs tors. theta energy: -130.593 Dist. restrs. and SS energy: 6.521 (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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1500.117259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.117259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.932676 (E_RNA) where: Base-Base interactions energy: -1099.082 where: short stacking energy: -433.873 Base-Backbone interact. energy: 0.572 local terms energy: -402.423385 where: bonds (distance) C4'-P energy: -79.922 bonds (distance) P-C4' energy: -76.750 flat angles C4'-P-C4' energy: -83.538 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -114.824 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1489.244581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.244581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.075117 (E_RNA) where: Base-Base interactions energy: -1086.139 where: short stacking energy: -411.868 Base-Backbone interact. energy: 1.259 local terms energy: -405.194942 where: bonds (distance) C4'-P energy: -65.033 bonds (distance) P-C4' energy: -74.285 flat angles C4'-P-C4' energy: -82.773 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -120.110 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1401.927526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.927526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.427911 (E_RNA) where: Base-Base interactions energy: -994.655 where: short stacking energy: -399.194 Base-Backbone interact. energy: 0.524 local terms energy: -411.297266 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -77.026 flat angles C4'-P-C4' energy: -87.514 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -104.773 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1333.113991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.113991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.822594 (E_RNA) where: Base-Base interactions energy: -965.202 where: short stacking energy: -374.582 Base-Backbone interact. energy: -0.206 local terms energy: -368.414245 where: bonds (distance) C4'-P energy: -61.765 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -84.007 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -104.971 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1322.030768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.030768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.150820 (E_RNA) where: Base-Base interactions energy: -930.523 where: short stacking energy: -361.072 Base-Backbone interact. energy: -0.936 local terms energy: -395.691919 where: bonds (distance) C4'-P energy: -77.293 bonds (distance) P-C4' energy: -77.339 flat angles C4'-P-C4' energy: -88.027 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -106.825 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1309.274466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.274466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.908728 (E_RNA) where: Base-Base interactions energy: -965.924 where: short stacking energy: -383.516 Base-Backbone interact. energy: -3.547 local terms energy: -341.654889 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -100.443 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1263.792015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.792015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.727057 (E_RNA) where: Base-Base interactions energy: -925.855 where: short stacking energy: -362.187 Base-Backbone interact. energy: -1.221 local terms energy: -337.651521 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -74.979 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -92.519 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1238.445554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.445554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.194887 (E_RNA) where: Base-Base interactions energy: -905.841 where: short stacking energy: -354.548 Base-Backbone interact. energy: -1.137 local terms energy: -334.215938 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -76.822 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -93.217 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1631.810004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.810004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.486144 (E_RNA) where: Base-Base interactions energy: -1171.791 where: short stacking energy: -465.517 Base-Backbone interact. energy: -0.005 local terms energy: -460.689776 where: bonds (distance) C4'-P energy: -85.260 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -94.210 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -130.400 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1535.467065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.467065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.792962 (E_RNA) where: Base-Base interactions energy: -1071.388 where: short stacking energy: -434.245 Base-Backbone interact. energy: 1.377 local terms energy: -466.781506 where: bonds (distance) C4'-P energy: -80.038 bonds (distance) P-C4' energy: -90.999 flat angles C4'-P-C4' energy: -95.943 flat angles P-C4'-P energy: -67.292 tors. eta vs tors. theta energy: -132.509 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1512.789334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.789334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.583759 (E_RNA) where: Base-Base interactions energy: -1056.960 where: short stacking energy: -437.417 Base-Backbone interact. energy: -1.744 local terms energy: -457.879704 where: bonds (distance) C4'-P energy: -84.940 bonds (distance) P-C4' energy: -82.525 flat angles C4'-P-C4' energy: -99.631 flat angles P-C4'-P energy: -65.321 tors. eta vs tors. theta energy: -125.463 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1472.295263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.295263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.877711 (E_RNA) where: Base-Base interactions energy: -1057.180 where: short stacking energy: -410.118 Base-Backbone interact. energy: -1.384 local terms energy: -414.313953 where: bonds (distance) C4'-P energy: -86.340 bonds (distance) P-C4' energy: -69.222 flat angles C4'-P-C4' energy: -86.844 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -123.619 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1384.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.933032 (E_RNA) where: Base-Base interactions energy: -979.320 where: short stacking energy: -397.661 Base-Backbone interact. energy: 0.650 local terms energy: -410.262335 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -77.569 flat angles C4'-P-C4' energy: -80.749 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -105.359 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1360.672696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.672696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.580120 (E_RNA) where: Base-Base interactions energy: -976.271 where: short stacking energy: -392.023 Base-Backbone interact. energy: 0.096 local terms energy: -385.404969 where: bonds (distance) C4'-P energy: -74.877 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -52.929 tors. eta vs tors. theta energy: -113.539 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1319.804228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.804228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.212016 (E_RNA) where: Base-Base interactions energy: -925.300 where: short stacking energy: -372.021 Base-Backbone interact. energy: 0.166 local terms energy: -401.078536 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -92.629 flat angles C4'-P-C4' energy: -90.327 flat angles P-C4'-P energy: -57.832 tors. eta vs tors. theta energy: -105.477 Dist. restrs. and SS energy: 6.408 (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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1304.784613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.784613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.956490 (E_RNA) where: Base-Base interactions energy: -950.495 where: short stacking energy: -373.302 Base-Backbone interact. energy: -0.485 local terms energy: -354.976699 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -80.893 flat angles C4'-P-C4' energy: -72.238 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -98.783 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1265.227471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.227471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.999233 (E_RNA) where: Base-Base interactions energy: -917.400 where: short stacking energy: -358.702 Base-Backbone interact. energy: -0.885 local terms energy: -347.714642 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -80.483 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -98.154 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1229.713503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.713503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.769728 (E_RNA) where: Base-Base interactions energy: -887.816 where: short stacking energy: -345.386 Base-Backbone interact. energy: -1.039 local terms energy: -342.915256 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -72.295 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -99.584 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1621.925519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.925519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.397205 (E_RNA) where: Base-Base interactions energy: -1165.854 where: short stacking energy: -452.486 Base-Backbone interact. energy: -0.959 local terms energy: -455.583651 where: bonds (distance) C4'-P energy: -72.660 bonds (distance) P-C4' energy: -83.144 flat angles C4'-P-C4' energy: -99.370 flat angles P-C4'-P energy: -66.200 tors. eta vs tors. theta energy: -134.210 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1537.892027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.892027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.441971 (E_RNA) where: Base-Base interactions energy: -1093.651 where: short stacking energy: -437.518 Base-Backbone interact. energy: -2.255 local terms energy: -442.535583 where: bonds (distance) C4'-P energy: -75.666 bonds (distance) P-C4' energy: -83.598 flat angles C4'-P-C4' energy: -87.834 flat angles P-C4'-P energy: -69.528 tors. eta vs tors. theta energy: -125.910 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1518.140487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.140487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.673759 (E_RNA) where: Base-Base interactions energy: -1079.204 where: short stacking energy: -416.884 Base-Backbone interact. energy: -0.923 local terms energy: -439.546816 where: bonds (distance) C4'-P energy: -81.184 bonds (distance) P-C4' energy: -83.601 flat angles C4'-P-C4' energy: -94.106 flat angles P-C4'-P energy: -60.151 tors. eta vs tors. theta energy: -120.505 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1457.509791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.509791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.363919 (E_RNA) where: Base-Base interactions energy: -1073.461 where: short stacking energy: -418.763 Base-Backbone interact. energy: -0.286 local terms energy: -384.617344 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -83.260 flat angles P-C4'-P energy: -55.051 tors. eta vs tors. theta energy: -112.436 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1410.885951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.885951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.387464 (E_RNA) where: Base-Base interactions energy: -1011.674 where: short stacking energy: -424.216 Base-Backbone interact. energy: 0.361 local terms energy: -401.074525 where: bonds (distance) C4'-P energy: -65.740 bonds (distance) P-C4' energy: -72.520 flat angles C4'-P-C4' energy: -88.399 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -121.651 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1349.653463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.653463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.512990 (E_RNA) where: Base-Base interactions energy: -962.649 where: short stacking energy: -384.504 Base-Backbone interact. energy: -1.910 local terms energy: -385.953527 where: bonds (distance) C4'-P energy: -81.265 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -81.678 flat angles P-C4'-P energy: -57.759 tors. eta vs tors. theta energy: -105.875 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1299.867591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.867591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.579480 (E_RNA) where: Base-Base interactions energy: -947.079 where: short stacking energy: -368.389 Base-Backbone interact. energy: -1.546 local terms energy: -352.953952 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -74.343 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -101.740 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1329.407651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.407651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.056310 (E_RNA) where: Base-Base interactions energy: -946.048 where: short stacking energy: -374.641 Base-Backbone interact. energy: 0.364 local terms energy: -386.372142 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -70.601 flat angles C4'-P-C4' energy: -85.529 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -112.051 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1242.136491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.136491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.395975 (E_RNA) where: Base-Base interactions energy: -891.054 where: short stacking energy: -340.933 Base-Backbone interact. energy: 4.345 local terms energy: -361.686590 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -76.335 flat angles P-C4'-P energy: -57.558 tors. eta vs tors. theta energy: -96.538 Dist. restrs. and SS energy: 6.259 (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: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1244.221962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.221962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.742591 (E_RNA) where: Base-Base interactions energy: -882.511 where: short stacking energy: -336.994 Base-Backbone interact. energy: -1.010 local terms energy: -363.221823 where: bonds (distance) C4'-P energy: -69.255 bonds (distance) P-C4' energy: -80.547 flat angles C4'-P-C4' energy: -66.935 flat angles P-C4'-P energy: -56.346 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1625.597378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.597378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.837415 (E_RNA) where: Base-Base interactions energy: -1169.370 where: short stacking energy: -448.407 Base-Backbone interact. energy: -1.581 local terms energy: -454.886271 where: bonds (distance) C4'-P energy: -75.376 bonds (distance) P-C4' energy: -84.992 flat angles C4'-P-C4' energy: -94.760 flat angles P-C4'-P energy: -67.677 tors. eta vs tors. theta energy: -132.081 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1526.650363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.650363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.932558 (E_RNA) where: Base-Base interactions energy: -1086.322 where: short stacking energy: -426.759 Base-Backbone interact. energy: 0.260 local terms energy: -441.871060 where: bonds (distance) C4'-P energy: -85.548 bonds (distance) P-C4' energy: -70.746 flat angles C4'-P-C4' energy: -98.953 flat angles P-C4'-P energy: -64.495 tors. eta vs tors. theta energy: -122.128 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1522.901364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.901364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.644013 (E_RNA) where: Base-Base interactions energy: -1070.842 where: short stacking energy: -427.079 Base-Backbone interact. energy: -1.965 local terms energy: -450.836363 where: bonds (distance) C4'-P energy: -87.161 bonds (distance) P-C4' energy: -80.416 flat angles C4'-P-C4' energy: -96.058 flat angles P-C4'-P energy: -62.680 tors. eta vs tors. theta energy: -124.522 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1470.874882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.874882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.854953 (E_RNA) where: Base-Base interactions energy: -1065.749 where: short stacking energy: -415.172 Base-Backbone interact. energy: -1.065 local terms energy: -405.040879 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -69.243 flat angles C4'-P-C4' energy: -90.537 flat angles P-C4'-P energy: -62.186 tors. eta vs tors. theta energy: -113.919 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1395.030127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.030127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.952407 (E_RNA) where: Base-Base interactions energy: -991.918 where: short stacking energy: -393.856 Base-Backbone interact. energy: -0.841 local terms energy: -407.193558 where: bonds (distance) C4'-P energy: -70.814 bonds (distance) P-C4' energy: -77.745 flat angles C4'-P-C4' energy: -84.504 flat angles P-C4'-P energy: -60.476 tors. eta vs tors. theta energy: -113.655 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. 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: -1369.731436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.731436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.341067 (E_RNA) where: Base-Base interactions energy: -980.830 where: short stacking energy: -393.114 Base-Backbone interact. energy: -1.731 local terms energy: -387.779441 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -73.049 flat angles C4'-P-C4' energy: -86.420 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: -107.531 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1300.934641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.934641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.180291 (E_RNA) where: Base-Base interactions energy: -944.551 where: short stacking energy: -356.874 Base-Backbone interact. energy: 0.470 local terms energy: -358.100030 where: bonds (distance) C4'-P energy: -72.577 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -102.318 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1279.272967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.272967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.651227 (E_RNA) where: Base-Base interactions energy: -912.383 where: short stacking energy: -369.066 Base-Backbone interact. energy: -1.495 local terms energy: -367.773752 where: bonds (distance) C4'-P energy: -69.654 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -98.836 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1272.191612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.191612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.203269 (E_RNA) where: Base-Base interactions energy: -918.221 where: short stacking energy: -358.228 Base-Backbone interact. energy: 0.908 local terms energy: -358.889835 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -75.936 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -94.421 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1224.651206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.651206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.608006 (E_RNA) where: Base-Base interactions energy: -907.982 where: short stacking energy: -339.443 Base-Backbone interact. energy: 0.978 local terms energy: -319.604662 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1617.339255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.339255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.103492 (E_RNA) where: Base-Base interactions energy: -1151.918 where: short stacking energy: -453.014 Base-Backbone interact. energy: 2.320 local terms energy: -468.505931 where: bonds (distance) C4'-P energy: -77.279 bonds (distance) P-C4' energy: -88.656 flat angles C4'-P-C4' energy: -101.021 flat angles P-C4'-P energy: -67.469 tors. eta vs tors. theta energy: -134.081 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: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1539.365598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.365598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.156941 (E_RNA) where: Base-Base interactions energy: -1106.020 where: short stacking energy: -423.007 Base-Backbone interact. energy: -1.338 local terms energy: -432.799583 where: bonds (distance) C4'-P energy: -78.019 bonds (distance) P-C4' energy: -81.307 flat angles C4'-P-C4' energy: -100.613 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -114.774 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1527.870720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.870720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.849348 (E_RNA) where: Base-Base interactions energy: -1100.438 where: short stacking energy: -419.300 Base-Backbone interact. energy: -0.856 local terms energy: -427.555301 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -76.271 flat angles C4'-P-C4' energy: -98.039 flat angles P-C4'-P energy: -59.963 tors. eta vs tors. theta energy: -120.396 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1499.445580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.445580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.580112 (E_RNA) where: Base-Base interactions energy: -1069.096 where: short stacking energy: -427.209 Base-Backbone interact. energy: -0.581 local terms energy: -430.902879 where: bonds (distance) C4'-P energy: -74.554 bonds (distance) P-C4' energy: -83.532 flat angles C4'-P-C4' energy: -84.854 flat angles P-C4'-P energy: -65.520 tors. eta vs tors. theta energy: -122.443 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1398.645749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.645749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.802683 (E_RNA) where: Base-Base interactions energy: -992.443 where: short stacking energy: -404.505 Base-Backbone interact. energy: -1.692 local terms energy: -405.667990 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -91.859 flat angles P-C4'-P energy: -60.173 tors. eta vs tors. theta energy: -108.973 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1363.732458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.732458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.551342 (E_RNA) where: Base-Base interactions energy: -973.558 where: short stacking energy: -389.543 Base-Backbone interact. energy: -0.747 local terms energy: -391.245897 where: bonds (distance) C4'-P energy: -71.824 bonds (distance) P-C4' energy: -77.560 flat angles C4'-P-C4' energy: -88.150 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -107.388 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1349.499297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.499297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.232418 (E_RNA) where: Base-Base interactions energy: -960.062 where: short stacking energy: -385.439 Base-Backbone interact. energy: -1.580 local terms energy: -388.590198 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -66.570 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -112.153 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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1270.319089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.319089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.319069 (E_RNA) where: Base-Base interactions energy: -935.798 where: short stacking energy: -371.749 Base-Backbone interact. energy: -1.323 local terms energy: -335.197445 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -75.284 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -100.268 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1238.874839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.874839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.371820 (E_RNA) where: Base-Base interactions energy: -884.258 where: short stacking energy: -356.843 Base-Backbone interact. energy: 0.599 local terms energy: -358.713021 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -85.837 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -93.524 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1240.487267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.487267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.382281 (E_RNA) where: Base-Base interactions energy: -890.757 where: short stacking energy: -342.026 Base-Backbone interact. energy: 0.082 local terms energy: -352.707389 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -77.762 flat angles C4'-P-C4' energy: -75.829 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -93.910 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1616.298034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.298034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.277281 (E_RNA) where: Base-Base interactions energy: -1160.555 where: short stacking energy: -456.764 Base-Backbone interact. energy: 0.215 local terms energy: -456.937607 where: bonds (distance) C4'-P energy: -85.653 bonds (distance) P-C4' energy: -78.160 flat angles C4'-P-C4' energy: -99.603 flat angles P-C4'-P energy: -63.890 tors. eta vs tors. theta energy: -129.631 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1549.395823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.395823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.238275 (E_RNA) where: Base-Base interactions energy: -1120.182 where: short stacking energy: -433.228 Base-Backbone interact. energy: 2.713 local terms energy: -432.769241 where: bonds (distance) C4'-P energy: -76.704 bonds (distance) P-C4' energy: -83.417 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -67.631 tors. eta vs tors. theta energy: -116.993 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: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1526.817737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.817737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.527995 (E_RNA) where: Base-Base interactions energy: -1120.076 where: short stacking energy: -429.384 Base-Backbone interact. energy: -0.645 local terms energy: -406.806948 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -77.186 flat angles C4'-P-C4' energy: -90.742 flat angles P-C4'-P energy: -48.733 tors. eta vs tors. theta energy: -113.724 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1485.347269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.347269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.242907 (E_RNA) where: Base-Base interactions energy: -1062.387 where: short stacking energy: -418.886 Base-Backbone interact. energy: -0.123 local terms energy: -423.732710 where: bonds (distance) C4'-P energy: -75.716 bonds (distance) P-C4' energy: -82.477 flat angles C4'-P-C4' energy: -96.967 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -112.079 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1399.794260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.794260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.344244 (E_RNA) where: Base-Base interactions energy: -1002.965 where: short stacking energy: -396.841 Base-Backbone interact. energy: -2.771 local terms energy: -395.608499 where: bonds (distance) C4'-P energy: -77.194 bonds (distance) P-C4' energy: -68.489 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -113.719 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1348.819619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.819619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.911559 (E_RNA) where: Base-Base interactions energy: -971.108 where: short stacking energy: -392.620 Base-Backbone interact. energy: -0.866 local terms energy: -377.938477 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -75.718 flat angles C4'-P-C4' energy: -90.473 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -106.756 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: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1329.228600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.228600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.552641 (E_RNA) where: Base-Base interactions energy: -943.183 where: short stacking energy: -382.699 Base-Backbone interact. energy: -1.338 local terms energy: -389.031929 where: bonds (distance) C4'-P energy: -58.585 bonds (distance) P-C4' energy: -83.234 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -57.550 tors. eta vs tors. theta energy: -108.639 Dist. restrs. and SS energy: 4.324 (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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1268.800675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.800675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.567874 (E_RNA) where: Base-Base interactions energy: -929.504 where: short stacking energy: -362.705 Base-Backbone interact. energy: 0.483 local terms energy: -346.547089 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -66.331 flat angles P-C4'-P energy: -59.209 tors. eta vs tors. theta energy: -93.564 Dist. restrs. and SS energy: 6.767 (S_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: 229 Temperature: 1.300000 Total energy: -1231.892622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.892622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.038762 (E_RNA) where: Base-Base interactions energy: -891.199 where: short stacking energy: -352.141 Base-Backbone interact. energy: 1.571 local terms energy: -350.410700 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -70.489 flat angles C4'-P-C4' energy: -76.232 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -85.602 Dist. restrs. and SS energy: 8.146 (S_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: 229 Temperature: 1.350000 Total energy: -1240.837156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.837156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.110791 (E_RNA) where: Base-Base interactions energy: -901.418 where: short stacking energy: -357.632 Base-Backbone interact. energy: -0.512 local terms energy: -343.180823 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -100.137 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1630.491726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.491726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.988032 (E_RNA) where: Base-Base interactions energy: -1169.989 where: short stacking energy: -455.784 Base-Backbone interact. energy: 1.646 local terms energy: -462.644939 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -87.844 flat angles C4'-P-C4' energy: -101.682 flat angles P-C4'-P energy: -70.836 tors. eta vs tors. theta energy: -129.465 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1532.328919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.328919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.293562 (E_RNA) where: Base-Base interactions energy: -1116.531 where: short stacking energy: -427.541 Base-Backbone interact. energy: -1.266 local terms energy: -415.496981 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -82.330 flat angles C4'-P-C4' energy: -93.417 flat angles P-C4'-P energy: -60.984 tors. eta vs tors. theta energy: -114.871 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1501.733876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.733876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.492934 (E_RNA) where: Base-Base interactions energy: -1073.812 where: short stacking energy: -429.336 Base-Backbone interact. energy: -1.247 local terms energy: -427.433539 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -90.112 flat angles P-C4'-P energy: -67.262 tors. eta vs tors. theta energy: -127.647 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: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1492.533758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.533758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.320497 (E_RNA) where: Base-Base interactions energy: -1057.077 where: short stacking energy: -419.956 Base-Backbone interact. energy: 1.112 local terms energy: -437.355376 where: bonds (distance) C4'-P energy: -80.239 bonds (distance) P-C4' energy: -77.713 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -62.339 tors. eta vs tors. theta energy: -127.914 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1377.765464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.765464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.845515 (E_RNA) where: Base-Base interactions energy: -993.417 where: short stacking energy: -390.533 Base-Backbone interact. energy: -1.417 local terms energy: -384.011166 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -78.051 flat angles C4'-P-C4' energy: -85.191 flat angles P-C4'-P energy: -52.563 tors. eta vs tors. theta energy: -102.150 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1327.716205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.716205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.757053 (E_RNA) where: Base-Base interactions energy: -951.332 where: short stacking energy: -400.020 Base-Backbone interact. energy: 0.373 local terms energy: -380.798851 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -70.692 flat angles C4'-P-C4' energy: -71.979 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -113.144 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1316.772189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.772189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.995054 (E_RNA) where: Base-Base interactions energy: -968.647 where: short stacking energy: -383.195 Base-Backbone interact. energy: -2.045 local terms energy: -347.303508 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -83.000 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -97.767 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1283.684176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.684176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.528522 (E_RNA) where: Base-Base interactions energy: -921.475 where: short stacking energy: -362.872 Base-Backbone interact. energy: 0.005 local terms energy: -366.058161 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -75.078 flat angles C4'-P-C4' energy: -80.690 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -100.413 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1287.664607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.664607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.682299 (E_RNA) where: Base-Base interactions energy: -916.548 where: short stacking energy: -359.444 Base-Backbone interact. energy: -1.845 local terms energy: -374.289351 where: bonds (distance) C4'-P energy: -70.381 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -70.791 flat angles P-C4'-P energy: -51.246 tors. eta vs tors. theta energy: -118.174 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1201.840753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.840753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.292409 (E_RNA) where: Base-Base interactions energy: -855.550 where: short stacking energy: -329.143 Base-Backbone interact. energy: -1.526 local terms energy: -350.216578 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -76.254 flat angles P-C4'-P energy: -59.653 tors. eta vs tors. theta energy: -94.939 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1623.125173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.125173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.771275 (E_RNA) where: Base-Base interactions energy: -1155.727 where: short stacking energy: -453.941 Base-Backbone interact. energy: 1.255 local terms energy: -469.300129 where: bonds (distance) C4'-P energy: -88.215 bonds (distance) P-C4' energy: -97.084 flat angles C4'-P-C4' energy: -94.258 flat angles P-C4'-P energy: -65.280 tors. eta vs tors. theta energy: -124.464 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1550.013519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.013519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.244743 (E_RNA) where: Base-Base interactions energy: -1113.636 where: short stacking energy: -444.716 Base-Backbone interact. energy: -1.354 local terms energy: -435.254209 where: bonds (distance) C4'-P energy: -72.238 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -100.540 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -128.930 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1513.523770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.523770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.742665 (E_RNA) where: Base-Base interactions energy: -1094.281 where: short stacking energy: -426.692 Base-Backbone interact. energy: -2.401 local terms energy: -419.060286 where: bonds (distance) C4'-P energy: -73.222 bonds (distance) P-C4' energy: -67.920 flat angles C4'-P-C4' energy: -95.451 flat angles P-C4'-P energy: -66.506 tors. eta vs tors. theta energy: -115.961 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1500.225327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.225327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.023583 (E_RNA) where: Base-Base interactions energy: -1087.035 where: short stacking energy: -412.275 Base-Backbone interact. energy: 3.887 local terms energy: -417.875037 where: bonds (distance) C4'-P energy: -76.377 bonds (distance) P-C4' energy: -83.341 flat angles C4'-P-C4' energy: -81.427 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -113.454 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1377.466434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.466434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.735605 (E_RNA) where: Base-Base interactions energy: -989.476 where: short stacking energy: -395.060 Base-Backbone interact. energy: -2.136 local terms energy: -387.123515 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -65.613 flat angles C4'-P-C4' energy: -83.084 flat angles P-C4'-P energy: -60.112 tors. eta vs tors. theta energy: -107.520 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1355.391428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.391428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.451091 (E_RNA) where: Base-Base interactions energy: -980.092 where: short stacking energy: -397.266 Base-Backbone interact. energy: -1.048 local terms energy: -376.311432 where: bonds (distance) C4'-P energy: -65.814 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -76.100 flat angles P-C4'-P energy: -58.336 tors. eta vs tors. theta energy: -113.743 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1299.526809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.526809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.369228 (E_RNA) where: Base-Base interactions energy: -925.509 where: short stacking energy: -383.191 Base-Backbone interact. energy: 0.193 local terms energy: -379.053083 where: bonds (distance) C4'-P energy: -64.253 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -81.623 flat angles P-C4'-P energy: -54.502 tors. eta vs tors. theta energy: -105.846 Dist. restrs. and SS energy: 4.842 (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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1321.115203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.115203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.209902 (E_RNA) where: Base-Base interactions energy: -963.480 where: short stacking energy: -386.827 Base-Backbone interact. energy: 0.042 local terms energy: -359.772379 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -104.515 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1267.442147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.442147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.112178 (E_RNA) where: Base-Base interactions energy: -929.991 where: short stacking energy: -362.669 Base-Backbone interact. energy: 0.604 local terms energy: -340.725845 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -77.687 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -97.135 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1218.602479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.602479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.497784 (E_RNA) where: Base-Base interactions energy: -866.617 where: short stacking energy: -338.168 Base-Backbone interact. energy: 1.039 local terms energy: -354.919523 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -77.281 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -90.993 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1640.420271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.420271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.875785 (E_RNA) where: Base-Base interactions energy: -1191.332 where: short stacking energy: -466.089 Base-Backbone interact. energy: 1.219 local terms energy: -450.762305 where: bonds (distance) C4'-P energy: -81.403 bonds (distance) P-C4' energy: -74.744 flat angles C4'-P-C4' energy: -91.212 flat angles P-C4'-P energy: -72.983 tors. eta vs tors. theta energy: -130.420 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1534.926112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.926112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.805559 (E_RNA) where: Base-Base interactions energy: -1114.002 where: short stacking energy: -451.195 Base-Backbone interact. energy: 2.629 local terms energy: -424.431929 where: bonds (distance) C4'-P energy: -70.855 bonds (distance) P-C4' energy: -87.029 flat angles C4'-P-C4' energy: -90.582 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -116.909 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: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1516.609604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.609604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.607845 (E_RNA) where: Base-Base interactions energy: -1091.500 where: short stacking energy: -432.494 Base-Backbone interact. energy: -0.495 local terms energy: -425.612439 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -85.708 flat angles C4'-P-C4' energy: -95.257 flat angles P-C4'-P energy: -59.434 tors. eta vs tors. theta energy: -120.343 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1481.865536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.865536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.752633 (E_RNA) where: Base-Base interactions energy: -1074.212 where: short stacking energy: -421.536 Base-Backbone interact. energy: 0.814 local terms energy: -410.355316 where: bonds (distance) C4'-P energy: -79.399 bonds (distance) P-C4' energy: -79.939 flat angles C4'-P-C4' energy: -86.493 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -116.063 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1390.591449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.591449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.439056 (E_RNA) where: Base-Base interactions energy: -983.357 where: short stacking energy: -403.083 Base-Backbone interact. energy: -0.877 local terms energy: -409.205249 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -95.783 flat angles P-C4'-P energy: -63.404 tors. eta vs tors. theta energy: -115.738 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1358.253954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.253954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.619561 (E_RNA) where: Base-Base interactions energy: -977.495 where: short stacking energy: -380.425 Base-Backbone interact. energy: -0.647 local terms energy: -381.477368 where: bonds (distance) C4'-P energy: -78.113 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -90.388 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -103.405 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1336.878198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.878198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.808633 (E_RNA) where: Base-Base interactions energy: -955.027 where: short stacking energy: -382.277 Base-Backbone interact. energy: 3.537 local terms energy: -387.318220 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -68.196 flat angles C4'-P-C4' energy: -83.470 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -109.709 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: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1307.498909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.498909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.538358 (E_RNA) where: Base-Base interactions energy: -923.408 where: short stacking energy: -363.934 Base-Backbone interact. energy: 0.993 local terms energy: -391.122740 where: bonds (distance) C4'-P energy: -77.672 bonds (distance) P-C4' energy: -66.943 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -61.066 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: 6.039 (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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1229.257532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.257532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.981009 (E_RNA) where: Base-Base interactions energy: -849.757 where: short stacking energy: -347.802 Base-Backbone interact. energy: -0.919 local terms energy: -380.304453 where: bonds (distance) C4'-P energy: -80.684 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -103.396 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1258.639106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.639106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.752098 (E_RNA) where: Base-Base interactions energy: -916.131 where: short stacking energy: -344.473 Base-Backbone interact. energy: 1.805 local terms energy: -350.426603 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -97.213 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1680.762012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.762012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.580956 (E_RNA) where: Base-Base interactions energy: -1234.933 where: short stacking energy: -469.398 Base-Backbone interact. energy: -0.956 local terms energy: -445.691392 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -80.668 flat angles C4'-P-C4' energy: -95.949 flat angles P-C4'-P energy: -66.253 tors. eta vs tors. theta energy: -130.311 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: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1539.479144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.479144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.013220 (E_RNA) where: Base-Base interactions energy: -1128.672 where: short stacking energy: -450.455 Base-Backbone interact. energy: -0.225 local terms energy: -411.116134 where: bonds (distance) C4'-P energy: -80.009 bonds (distance) P-C4' energy: -75.308 flat angles C4'-P-C4' energy: -93.185 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -112.548 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: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1503.914436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.914436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.622292 (E_RNA) where: Base-Base interactions energy: -1075.233 where: short stacking energy: -428.541 Base-Backbone interact. energy: -1.208 local terms energy: -428.180985 where: bonds (distance) C4'-P energy: -83.684 bonds (distance) P-C4' energy: -76.326 flat angles C4'-P-C4' energy: -93.610 flat angles P-C4'-P energy: -61.242 tors. eta vs tors. theta energy: -113.318 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1498.692310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.692310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.407150 (E_RNA) where: Base-Base interactions energy: -1087.848 where: short stacking energy: -416.219 Base-Backbone interact. energy: -0.486 local terms energy: -412.072384 where: bonds (distance) C4'-P energy: -78.434 bonds (distance) P-C4' energy: -71.155 flat angles C4'-P-C4' energy: -86.588 flat angles P-C4'-P energy: -58.217 tors. eta vs tors. theta energy: -117.679 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1412.873038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.873038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.646385 (E_RNA) where: Base-Base interactions energy: -1009.578 where: short stacking energy: -403.894 Base-Backbone interact. energy: -1.186 local terms energy: -404.881565 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -71.345 flat angles C4'-P-C4' energy: -89.778 flat angles P-C4'-P energy: -60.971 tors. eta vs tors. theta energy: -116.032 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1356.550944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.550944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.957875 (E_RNA) where: Base-Base interactions energy: -981.122 where: short stacking energy: -408.921 Base-Backbone interact. energy: 0.786 local terms energy: -377.621869 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -83.731 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -53.517 tors. eta vs tors. theta energy: -101.908 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1328.570863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.550793 (E_RNA) where: Base-Base interactions energy: -981.324 where: short stacking energy: -375.353 Base-Backbone interact. energy: -1.241 local terms energy: -346.985535 where: bonds (distance) C4'-P energy: -55.441 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -95.259 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1308.241750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.241750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.855111 (E_RNA) where: Base-Base interactions energy: -955.356 where: short stacking energy: -366.668 Base-Backbone interact. energy: 0.140 local terms energy: -355.640031 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -88.468 flat angles P-C4'-P energy: -59.602 tors. eta vs tors. theta energy: -103.787 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1214.420673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.420673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.855319 (E_RNA) where: Base-Base interactions energy: -875.527 where: short stacking energy: -347.496 Base-Backbone interact. energy: -1.867 local terms energy: -347.461376 where: bonds (distance) C4'-P energy: -68.757 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -79.749 flat angles P-C4'-P energy: -50.421 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: 10.435 (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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1251.919912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.919912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.908418 (E_RNA) where: Base-Base interactions energy: -914.710 where: short stacking energy: -374.242 Base-Backbone interact. energy: -0.878 local terms energy: -340.320131 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -105.255 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1628.529749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.529749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.735239 (E_RNA) where: Base-Base interactions energy: -1187.283 where: short stacking energy: -466.475 Base-Backbone interact. energy: -0.647 local terms energy: -441.805438 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -93.606 flat angles P-C4'-P energy: -59.602 tors. eta vs tors. theta energy: -133.475 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1541.735048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.735048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.710059 (E_RNA) where: Base-Base interactions energy: -1109.533 where: short stacking energy: -422.018 Base-Backbone interact. energy: -1.638 local terms energy: -431.539423 where: bonds (distance) C4'-P energy: -73.644 bonds (distance) P-C4' energy: -81.272 flat angles C4'-P-C4' energy: -94.588 flat angles P-C4'-P energy: -58.965 tors. eta vs tors. theta energy: -123.071 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1522.739354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.739354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.294793 (E_RNA) where: Base-Base interactions energy: -1101.014 where: short stacking energy: -424.177 Base-Backbone interact. energy: -0.091 local terms energy: -423.189310 where: bonds (distance) C4'-P energy: -82.753 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -89.321 flat angles P-C4'-P energy: -68.450 tors. eta vs tors. theta energy: -117.119 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: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1484.208221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.208221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.347192 (E_RNA) where: Base-Base interactions energy: -1070.420 where: short stacking energy: -421.499 Base-Backbone interact. energy: -1.566 local terms energy: -417.321795 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -74.045 flat angles C4'-P-C4' energy: -98.447 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -121.377 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.960 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1376.626332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.626332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.236661 (E_RNA) where: Base-Base interactions energy: -984.243 where: short stacking energy: -391.747 Base-Backbone interact. energy: -0.052 local terms energy: -392.941881 where: bonds (distance) C4'-P energy: -73.949 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -87.717 flat angles P-C4'-P energy: -58.775 tors. eta vs tors. theta energy: -102.293 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1353.028899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.028899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.624015 (E_RNA) where: Base-Base interactions energy: -970.635 where: short stacking energy: -396.834 Base-Backbone interact. energy: 3.605 local terms energy: -387.594268 where: bonds (distance) C4'-P energy: -72.335 bonds (distance) P-C4' energy: -71.580 flat angles C4'-P-C4' energy: -89.613 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -107.326 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1334.518255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.518255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.692021 (E_RNA) where: Base-Base interactions energy: -955.900 where: short stacking energy: -360.216 Base-Backbone interact. energy: 0.616 local terms energy: -380.408207 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -81.662 flat angles C4'-P-C4' energy: -83.300 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -89.741 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1276.146770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.146770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.478220 (E_RNA) where: Base-Base interactions energy: -916.709 where: short stacking energy: -376.015 Base-Backbone interact. energy: -1.044 local terms energy: -361.724880 where: bonds (distance) C4'-P energy: -67.030 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -106.877 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1229.297285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.297285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.252382 (E_RNA) where: Base-Base interactions energy: -897.986 where: short stacking energy: -350.906 Base-Backbone interact. energy: 3.052 local terms energy: -337.318095 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -76.678 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -97.354 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1215.641700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.641700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.563341 (E_RNA) where: Base-Base interactions energy: -877.976 where: short stacking energy: -335.624 Base-Backbone interact. energy: -0.980 local terms energy: -343.607691 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -75.193 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -95.053 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1612.301831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.301831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.233178 (E_RNA) where: Base-Base interactions energy: -1173.021 where: short stacking energy: -458.106 Base-Backbone interact. energy: -0.436 local terms energy: -439.775514 where: bonds (distance) C4'-P energy: -66.988 bonds (distance) P-C4' energy: -87.777 flat angles C4'-P-C4' energy: -87.163 flat angles P-C4'-P energy: -65.368 tors. eta vs tors. theta energy: -132.480 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1574.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.700105 (E_RNA) where: Base-Base interactions energy: -1123.581 where: short stacking energy: -452.719 Base-Backbone interact. energy: -0.360 local terms energy: -450.759347 where: bonds (distance) C4'-P energy: -82.717 bonds (distance) P-C4' energy: -89.674 flat angles C4'-P-C4' energy: -92.938 flat angles P-C4'-P energy: -64.052 tors. eta vs tors. theta energy: -121.379 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: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1513.640425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.640425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.698895 (E_RNA) where: Base-Base interactions energy: -1091.373 where: short stacking energy: -435.000 Base-Backbone interact. energy: -0.100 local terms energy: -423.225376 where: bonds (distance) C4'-P energy: -67.314 bonds (distance) P-C4' energy: -82.143 flat angles C4'-P-C4' energy: -90.236 flat angles P-C4'-P energy: -60.736 tors. eta vs tors. theta energy: -122.795 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1479.831601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.831601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.646184 (E_RNA) where: Base-Base interactions energy: -1067.160 where: short stacking energy: -410.740 Base-Backbone interact. energy: 2.418 local terms energy: -415.904975 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -76.924 flat angles C4'-P-C4' energy: -95.469 flat angles P-C4'-P energy: -64.955 tors. eta vs tors. theta energy: -111.259 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1395.544546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.544546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.192323 (E_RNA) where: Base-Base interactions energy: -1002.222 where: short stacking energy: -394.565 Base-Backbone interact. energy: -0.579 local terms energy: -393.391424 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -73.880 flat angles C4'-P-C4' energy: -81.867 flat angles P-C4'-P energy: -64.119 tors. eta vs tors. theta energy: -108.395 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1355.363618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.363618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.094351 (E_RNA) where: Base-Base interactions energy: -964.443 where: short stacking energy: -382.512 Base-Backbone interact. energy: -0.671 local terms energy: -392.980043 where: bonds (distance) C4'-P energy: -74.121 bonds (distance) P-C4' energy: -79.342 flat angles C4'-P-C4' energy: -76.947 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -106.039 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1310.300421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.300421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.951701 (E_RNA) where: Base-Base interactions energy: -940.120 where: short stacking energy: -366.600 Base-Backbone interact. energy: -0.907 local terms energy: -371.925119 where: bonds (distance) C4'-P energy: -67.637 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -76.438 flat angles P-C4'-P energy: -54.738 tors. eta vs tors. theta energy: -103.685 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1276.040896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.040896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.000820 (E_RNA) where: Base-Base interactions energy: -917.942 where: short stacking energy: -355.050 Base-Backbone interact. energy: 0.069 local terms energy: -361.127808 where: bonds (distance) C4'-P energy: -71.470 bonds (distance) P-C4' energy: -69.275 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -98.509 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1237.621369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.621369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.976676 (E_RNA) where: Base-Base interactions energy: -899.662 where: short stacking energy: -368.451 Base-Backbone interact. energy: 0.196 local terms energy: -339.510480 where: bonds (distance) C4'-P energy: -70.361 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -103.816 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1237.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.745622 (E_RNA) where: Base-Base interactions energy: -894.252 where: short stacking energy: -355.823 Base-Backbone interact. energy: 0.166 local terms energy: -347.659569 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -69.805 flat angles C4'-P-C4' energy: -84.754 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -93.898 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1634.532288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.532288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.923244 (E_RNA) where: Base-Base interactions energy: -1187.132 where: short stacking energy: -462.693 Base-Backbone interact. energy: 1.238 local terms energy: -449.029472 where: bonds (distance) C4'-P energy: -78.007 bonds (distance) P-C4' energy: -75.811 flat angles C4'-P-C4' energy: -99.032 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -132.992 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1552.521176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.521176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.689843 (E_RNA) where: Base-Base interactions energy: -1117.427 where: short stacking energy: -445.138 Base-Backbone interact. energy: -1.815 local terms energy: -434.447889 where: bonds (distance) C4'-P energy: -67.408 bonds (distance) P-C4' energy: -82.770 flat angles C4'-P-C4' energy: -97.966 flat angles P-C4'-P energy: -62.195 tors. eta vs tors. theta energy: -124.109 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: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1507.183245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.183245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.423962 (E_RNA) where: Base-Base interactions energy: -1068.516 where: short stacking energy: -435.515 Base-Backbone interact. energy: 0.639 local terms energy: -440.546779 where: bonds (distance) C4'-P energy: -73.380 bonds (distance) P-C4' energy: -85.809 flat angles C4'-P-C4' energy: -95.466 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -127.376 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: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1470.676138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.676138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.235115 (E_RNA) where: Base-Base interactions energy: -1067.802 where: short stacking energy: -416.794 Base-Backbone interact. energy: -0.560 local terms energy: -402.873761 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -75.634 flat angles C4'-P-C4' energy: -85.640 flat angles P-C4'-P energy: -59.074 tors. eta vs tors. theta energy: -115.919 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1393.673647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.673647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.272887 (E_RNA) where: Base-Base interactions energy: -1014.838 where: short stacking energy: -395.991 Base-Backbone interact. energy: -0.810 local terms energy: -378.625063 where: bonds (distance) C4'-P energy: -70.651 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -81.571 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -106.883 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1332.537076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.537076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.791717 (E_RNA) where: Base-Base interactions energy: -952.421 where: short stacking energy: -389.680 Base-Backbone interact. energy: -0.037 local terms energy: -382.334175 where: bonds (distance) C4'-P energy: -65.363 bonds (distance) P-C4' energy: -72.112 flat angles C4'-P-C4' energy: -79.272 flat angles P-C4'-P energy: -57.783 tors. eta vs tors. theta energy: -107.804 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: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1314.180097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.180097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.699580 (E_RNA) where: Base-Base interactions energy: -958.476 where: short stacking energy: -383.971 Base-Backbone interact. energy: -1.987 local terms energy: -355.236756 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -74.741 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -100.713 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1301.028077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.028077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.664923 (E_RNA) where: Base-Base interactions energy: -951.650 where: short stacking energy: -370.584 Base-Backbone interact. energy: 5.287 local terms energy: -360.302204 where: bonds (distance) C4'-P energy: -67.979 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -106.244 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1230.252691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.252691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.773091 (E_RNA) where: Base-Base interactions energy: -878.184 where: short stacking energy: -346.500 Base-Backbone interact. energy: -0.954 local terms energy: -355.635361 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -71.422 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -91.112 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1268.598197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.598197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.536428 (E_RNA) where: Base-Base interactions energy: -938.665 where: short stacking energy: -358.441 Base-Backbone interact. energy: 1.307 local terms energy: -332.178530 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -103.039 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1641.687443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.687443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.339130 (E_RNA) where: Base-Base interactions energy: -1193.165 where: short stacking energy: -457.615 Base-Backbone interact. energy: -0.889 local terms energy: -448.284996 where: bonds (distance) C4'-P energy: -73.174 bonds (distance) P-C4' energy: -84.507 flat angles C4'-P-C4' energy: -95.071 flat angles P-C4'-P energy: -60.689 tors. eta vs tors. theta energy: -134.844 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1542.823146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.823146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.420370 (E_RNA) where: Base-Base interactions energy: -1104.776 where: short stacking energy: -451.151 Base-Backbone interact. energy: -1.798 local terms energy: -436.846050 where: bonds (distance) C4'-P energy: -77.497 bonds (distance) P-C4' energy: -79.900 flat angles C4'-P-C4' energy: -96.482 flat angles P-C4'-P energy: -57.524 tors. eta vs tors. theta energy: -125.443 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1517.670668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.670668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.832698 (E_RNA) where: Base-Base interactions energy: -1105.815 where: short stacking energy: -441.164 Base-Backbone interact. energy: -0.044 local terms energy: -412.973884 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -76.352 flat angles C4'-P-C4' energy: -84.549 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -124.593 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: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1469.682664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.682664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.806170 (E_RNA) where: Base-Base interactions energy: -1039.404 where: short stacking energy: -430.752 Base-Backbone interact. energy: -2.389 local terms energy: -429.012704 where: bonds (distance) C4'-P energy: -73.655 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -93.874 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -129.280 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1410.743361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.743361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.479137 (E_RNA) where: Base-Base interactions energy: -1000.528 where: short stacking energy: -395.676 Base-Backbone interact. energy: -0.867 local terms energy: -410.083683 where: bonds (distance) C4'-P energy: -68.780 bonds (distance) P-C4' energy: -87.316 flat angles C4'-P-C4' energy: -82.853 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -111.272 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1359.241111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.241111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.953596 (E_RNA) where: Base-Base interactions energy: -975.658 where: short stacking energy: -383.423 Base-Backbone interact. energy: 0.262 local terms energy: -384.557841 where: bonds (distance) C4'-P energy: -78.970 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -83.996 flat angles P-C4'-P energy: -56.025 tors. eta vs tors. theta energy: -99.400 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: 237 Temperature: 1.200000 Total energy: -1317.803868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.803868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.919127 (E_RNA) where: Base-Base interactions energy: -950.952 where: short stacking energy: -366.256 Base-Backbone interact. energy: -2.509 local terms energy: -365.458809 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -76.790 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -106.354 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1299.873872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.873872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.581288 (E_RNA) where: Base-Base interactions energy: -924.007 where: short stacking energy: -373.748 Base-Backbone interact. energy: -1.247 local terms energy: -377.326596 where: bonds (distance) C4'-P energy: -66.958 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -109.256 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1243.361290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.361290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.253225 (E_RNA) where: Base-Base interactions energy: -890.695 where: short stacking energy: -349.196 Base-Backbone interact. energy: -0.860 local terms energy: -353.698031 where: bonds (distance) C4'-P energy: -60.907 bonds (distance) P-C4' energy: -68.145 flat angles C4'-P-C4' energy: -77.971 flat angles P-C4'-P energy: -51.996 tors. eta vs tors. theta energy: -94.679 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1216.356223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.356223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.131599 (E_RNA) where: Base-Base interactions energy: -874.210 where: short stacking energy: -352.629 Base-Backbone interact. energy: 0.010 local terms energy: -348.931337 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -67.873 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -96.304 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1632.581236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.581236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.896129 (E_RNA) where: Base-Base interactions energy: -1177.265 where: short stacking energy: -462.198 Base-Backbone interact. energy: -1.196 local terms energy: -454.435205 where: bonds (distance) C4'-P energy: -78.077 bonds (distance) P-C4' energy: -82.001 flat angles C4'-P-C4' energy: -97.734 flat angles P-C4'-P energy: -65.217 tors. eta vs tors. theta energy: -131.407 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1546.993916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.993916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.776250 (E_RNA) where: Base-Base interactions energy: -1100.193 where: short stacking energy: -442.914 Base-Backbone interact. energy: -1.181 local terms energy: -446.402270 where: bonds (distance) C4'-P energy: -79.523 bonds (distance) P-C4' energy: -88.119 flat angles C4'-P-C4' energy: -97.138 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -128.175 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1540.774659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.774659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.007025 (E_RNA) where: Base-Base interactions energy: -1127.292 where: short stacking energy: -442.568 Base-Backbone interact. energy: -0.690 local terms energy: -414.024343 where: bonds (distance) C4'-P energy: -72.350 bonds (distance) P-C4' energy: -73.567 flat angles C4'-P-C4' energy: -92.776 flat angles P-C4'-P energy: -55.708 tors. eta vs tors. theta energy: -119.624 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1461.300692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.300692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.369706 (E_RNA) where: Base-Base interactions energy: -1053.625 where: short stacking energy: -405.095 Base-Backbone interact. energy: 0.161 local terms energy: -408.905963 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -78.995 flat angles C4'-P-C4' energy: -88.179 flat angles P-C4'-P energy: -64.422 tors. eta vs tors. theta energy: -113.799 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1424.028471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.028471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.312411 (E_RNA) where: Base-Base interactions energy: -1016.915 where: short stacking energy: -410.424 Base-Backbone interact. energy: -1.053 local terms energy: -407.344986 where: bonds (distance) C4'-P energy: -76.901 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -82.187 flat angles P-C4'-P energy: -58.011 tors. eta vs tors. theta energy: -124.941 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1361.036762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.036762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.605445 (E_RNA) where: Base-Base interactions energy: -972.356 where: short stacking energy: -389.810 Base-Backbone interact. energy: -2.033 local terms energy: -388.216622 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -78.629 flat angles C4'-P-C4' energy: -85.400 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -107.496 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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1311.926448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.926448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.690136 (E_RNA) where: Base-Base interactions energy: -926.293 where: short stacking energy: -367.630 Base-Backbone interact. energy: 1.742 local terms energy: -391.139026 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -68.848 flat angles C4'-P-C4' energy: -86.676 flat angles P-C4'-P energy: -56.357 tors. eta vs tors. theta energy: -110.540 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1303.029550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.029550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.704515 (E_RNA) where: Base-Base interactions energy: -939.408 where: short stacking energy: -365.775 Base-Backbone interact. energy: -1.207 local terms energy: -365.089354 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -86.433 flat angles P-C4'-P energy: -54.827 tors. eta vs tors. theta energy: -99.057 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1251.964415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.964415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.306799 (E_RNA) where: Base-Base interactions energy: -910.230 where: short stacking energy: -364.100 Base-Backbone interact. energy: -0.343 local terms energy: -343.733283 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -104.303 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1260.411953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.411953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.608101 (E_RNA) where: Base-Base interactions energy: -913.391 where: short stacking energy: -362.495 Base-Backbone interact. energy: -2.859 local terms energy: -347.358300 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -111.091 Dist. restrs. and SS energy: 3.196 (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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1646.619291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.619291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.795653 (E_RNA) where: Base-Base interactions energy: -1189.296 where: short stacking energy: -465.972 Base-Backbone interact. energy: -1.853 local terms energy: -456.647010 where: bonds (distance) C4'-P energy: -80.897 bonds (distance) P-C4' energy: -80.573 flat angles C4'-P-C4' energy: -95.776 flat angles P-C4'-P energy: -62.967 tors. eta vs tors. theta energy: -136.435 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1567.414741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.414741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.994375 (E_RNA) where: Base-Base interactions energy: -1114.731 where: short stacking energy: -424.074 Base-Backbone interact. energy: 2.632 local terms energy: -455.895422 where: bonds (distance) C4'-P energy: -86.545 bonds (distance) P-C4' energy: -91.150 flat angles C4'-P-C4' energy: -89.607 flat angles P-C4'-P energy: -65.744 tors. eta vs tors. theta energy: -122.848 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1503.789461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.789461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.498530 (E_RNA) where: Base-Base interactions energy: -1084.879 where: short stacking energy: -421.885 Base-Backbone interact. energy: -2.139 local terms energy: -417.479928 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -76.141 flat angles C4'-P-C4' energy: -86.993 flat angles P-C4'-P energy: -58.526 tors. eta vs tors. theta energy: -122.187 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1459.513016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.513016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.933478 (E_RNA) where: Base-Base interactions energy: -1052.107 where: short stacking energy: -407.532 Base-Backbone interact. energy: -0.384 local terms energy: -408.442899 where: bonds (distance) C4'-P energy: -76.075 bonds (distance) P-C4' energy: -77.259 flat angles C4'-P-C4' energy: -90.426 flat angles P-C4'-P energy: -59.923 tors. eta vs tors. theta energy: -104.760 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1391.283334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.283334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.752752 (E_RNA) where: Base-Base interactions energy: -988.469 where: short stacking energy: -411.017 Base-Backbone interact. energy: -0.411 local terms energy: -403.872946 where: bonds (distance) C4'-P energy: -73.141 bonds (distance) P-C4' energy: -69.926 flat angles C4'-P-C4' energy: -86.313 flat angles P-C4'-P energy: -59.507 tors. eta vs tors. theta energy: -114.987 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1379.283949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.283949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.141225 (E_RNA) where: Base-Base interactions energy: -975.105 where: short stacking energy: -377.072 Base-Backbone interact. energy: -1.464 local terms energy: -403.572256 where: bonds (distance) C4'-P energy: -75.491 bonds (distance) P-C4' energy: -84.304 flat angles C4'-P-C4' energy: -84.112 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -105.184 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1349.523734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.523734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.322626 (E_RNA) where: Base-Base interactions energy: -973.258 where: short stacking energy: -384.358 Base-Backbone interact. energy: 1.566 local terms energy: -380.630916 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -74.720 flat angles C4'-P-C4' energy: -83.972 flat angles P-C4'-P energy: -57.167 tors. eta vs tors. theta energy: -103.855 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1293.130415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.130415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.358663 (E_RNA) where: Base-Base interactions energy: -942.034 where: short stacking energy: -371.504 Base-Backbone interact. energy: 4.641 local terms energy: -356.965127 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -101.903 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1243.739179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.739179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.026390 (E_RNA) where: Base-Base interactions energy: -924.416 where: short stacking energy: -345.925 Base-Backbone interact. energy: -2.010 local terms energy: -320.600373 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -73.917 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -92.280 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1246.506488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.506488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.346154 (E_RNA) where: Base-Base interactions energy: -922.714 where: short stacking energy: -363.799 Base-Backbone interact. energy: 11.153 local terms energy: -341.784795 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -98.033 Dist. restrs. and SS energy: 6.840 (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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1635.892355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.892355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.399610 (E_RNA) where: Base-Base interactions energy: -1167.910 where: short stacking energy: -439.628 Base-Backbone interact. energy: 1.379 local terms energy: -469.868592 where: bonds (distance) C4'-P energy: -86.349 bonds (distance) P-C4' energy: -94.525 flat angles C4'-P-C4' energy: -93.923 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -134.940 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: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1527.830545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.830545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.326253 (E_RNA) where: Base-Base interactions energy: -1095.578 where: short stacking energy: -436.363 Base-Backbone interact. energy: -1.164 local terms energy: -431.583983 where: bonds (distance) C4'-P energy: -71.706 bonds (distance) P-C4' energy: -89.191 flat angles C4'-P-C4' energy: -86.617 flat angles P-C4'-P energy: -61.825 tors. eta vs tors. theta energy: -122.245 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: 240 Temperature: 1.000000 Total energy: -1482.341590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.341590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.765622 (E_RNA) where: Base-Base interactions energy: -1050.684 where: short stacking energy: -420.328 Base-Backbone interact. energy: -1.239 local terms energy: -434.843336 where: bonds (distance) C4'-P energy: -83.498 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -94.070 flat angles P-C4'-P energy: -57.660 tors. eta vs tors. theta energy: -122.463 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1460.449087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.449087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.777026 (E_RNA) where: Base-Base interactions energy: -1059.133 where: short stacking energy: -417.438 Base-Backbone interact. energy: -0.665 local terms energy: -401.978948 where: bonds (distance) C4'-P energy: -68.611 bonds (distance) P-C4' energy: -76.567 flat angles C4'-P-C4' energy: -86.340 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -114.028 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1393.970003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.970003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.190200 (E_RNA) where: Base-Base interactions energy: -985.856 where: short stacking energy: -386.142 Base-Backbone interact. energy: -1.569 local terms energy: -407.765372 where: bonds (distance) C4'-P energy: -80.801 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -83.366 flat angles P-C4'-P energy: -52.686 tors. eta vs tors. theta energy: -111.745 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1353.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.549500 (E_RNA) where: Base-Base interactions energy: -961.328 where: short stacking energy: -367.579 Base-Backbone interact. energy: -1.691 local terms energy: -391.531025 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -94.182 flat angles P-C4'-P energy: -63.429 tors. eta vs tors. theta energy: -98.347 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1342.078502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.078502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.178458 (E_RNA) where: Base-Base interactions energy: -971.783 where: short stacking energy: -392.658 Base-Backbone interact. energy: -2.201 local terms energy: -370.195013 where: bonds (distance) C4'-P energy: -80.272 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -77.224 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -110.094 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1329.432476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.432476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.104778 (E_RNA) where: Base-Base interactions energy: -927.602 where: short stacking energy: -377.480 Base-Backbone interact. energy: -2.123 local terms energy: -410.379850 where: bonds (distance) C4'-P energy: -84.767 bonds (distance) P-C4' energy: -75.579 flat angles C4'-P-C4' energy: -88.092 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -106.156 Dist. restrs. and SS energy: 10.672 (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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1271.192002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.192002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.007568 (E_RNA) where: Base-Base interactions energy: -941.033 where: short stacking energy: -378.974 Base-Backbone interact. energy: -1.348 local terms energy: -335.626967 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -69.567 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -98.044 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1204.222085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.222085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.927377 (E_RNA) where: Base-Base interactions energy: -885.014 where: short stacking energy: -358.529 Base-Backbone interact. energy: 5.183 local terms energy: -333.095749 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -68.548 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -93.087 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1625.362314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.362314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.712932 (E_RNA) where: Base-Base interactions energy: -1178.291 where: short stacking energy: -459.596 Base-Backbone interact. energy: -1.926 local terms energy: -445.495578 where: bonds (distance) C4'-P energy: -82.570 bonds (distance) P-C4' energy: -90.826 flat angles C4'-P-C4' energy: -81.385 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -126.075 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1530.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.481184 (E_RNA) where: Base-Base interactions energy: -1091.444 where: short stacking energy: -446.134 Base-Backbone interact. energy: 1.317 local terms energy: -441.354926 where: bonds (distance) C4'-P energy: -75.075 bonds (distance) P-C4' energy: -88.130 flat angles C4'-P-C4' energy: -96.055 flat angles P-C4'-P energy: -57.115 tors. eta vs tors. theta energy: -124.980 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1491.413132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.413132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.405178 (E_RNA) where: Base-Base interactions energy: -1073.335 where: short stacking energy: -419.465 Base-Backbone interact. energy: -0.794 local terms energy: -419.276092 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -78.850 flat angles C4'-P-C4' energy: -89.014 flat angles P-C4'-P energy: -63.807 tors. eta vs tors. theta energy: -118.266 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1459.250066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.250066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.022870 (E_RNA) where: Base-Base interactions energy: -1045.483 where: short stacking energy: -422.153 Base-Backbone interact. energy: 2.087 local terms energy: -416.627081 where: bonds (distance) C4'-P energy: -76.058 bonds (distance) P-C4' energy: -75.499 flat angles C4'-P-C4' energy: -87.768 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -121.907 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1393.031417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.031417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.163913 (E_RNA) where: Base-Base interactions energy: -992.288 where: short stacking energy: -417.515 Base-Backbone interact. energy: -3.643 local terms energy: -398.232925 where: bonds (distance) C4'-P energy: -72.193 bonds (distance) P-C4' energy: -70.859 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -118.908 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1376.088773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.088773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.156180 (E_RNA) where: Base-Base interactions energy: -985.499 where: short stacking energy: -403.858 Base-Backbone interact. energy: 1.904 local terms energy: -393.561109 where: bonds (distance) C4'-P energy: -80.245 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -87.404 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -100.683 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1335.940379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.940379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.773436 (E_RNA) where: Base-Base interactions energy: -955.968 where: short stacking energy: -377.281 Base-Backbone interact. energy: -1.537 local terms energy: -381.268192 where: bonds (distance) C4'-P energy: -77.371 bonds (distance) P-C4' energy: -74.134 flat angles C4'-P-C4' energy: -79.919 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -97.385 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1281.722343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.722343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.262335 (E_RNA) where: Base-Base interactions energy: -924.814 where: short stacking energy: -373.874 Base-Backbone interact. energy: 6.219 local terms energy: -371.667652 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -78.076 flat angles P-C4'-P energy: -52.548 tors. eta vs tors. theta energy: -105.678 Dist. restrs. and SS energy: 8.540 (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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1255.536319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.536319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.144031 (E_RNA) where: Base-Base interactions energy: -920.888 where: short stacking energy: -356.542 Base-Backbone interact. energy: -0.320 local terms energy: -341.936041 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -90.320 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -96.851 Dist. restrs. and SS energy: 7.608 (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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1221.459449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.459449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.143203 (E_RNA) where: Base-Base interactions energy: -882.951 where: short stacking energy: -351.766 Base-Backbone interact. energy: 2.369 local terms energy: -343.561286 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -99.855 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1618.843466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.843466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.514171 (E_RNA) where: Base-Base interactions energy: -1169.062 where: short stacking energy: -442.843 Base-Backbone interact. energy: 0.380 local terms energy: -450.832211 where: bonds (distance) C4'-P energy: -86.443 bonds (distance) P-C4' energy: -72.974 flat angles C4'-P-C4' energy: -96.817 flat angles P-C4'-P energy: -63.273 tors. eta vs tors. theta energy: -131.326 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: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1549.707492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.707492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.302482 (E_RNA) where: Base-Base interactions energy: -1108.220 where: short stacking energy: -441.034 Base-Backbone interact. energy: -1.349 local terms energy: -440.732721 where: bonds (distance) C4'-P energy: -83.649 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -86.437 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -122.326 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1506.742237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.742237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.456361 (E_RNA) where: Base-Base interactions energy: -1080.601 where: short stacking energy: -427.625 Base-Backbone interact. energy: -1.749 local terms energy: -430.106091 where: bonds (distance) C4'-P energy: -72.498 bonds (distance) P-C4' energy: -83.541 flat angles C4'-P-C4' energy: -94.058 flat angles P-C4'-P energy: -53.203 tors. eta vs tors. theta energy: -126.806 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1441.463945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.463945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.473266 (E_RNA) where: Base-Base interactions energy: -1043.916 where: short stacking energy: -413.346 Base-Backbone interact. energy: -0.557 local terms energy: -398.000127 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -76.003 flat angles C4'-P-C4' energy: -82.832 flat angles P-C4'-P energy: -62.394 tors. eta vs tors. theta energy: -109.561 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1409.192514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.192514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.870356 (E_RNA) where: Base-Base interactions energy: -1001.124 where: short stacking energy: -401.994 Base-Backbone interact. energy: -0.844 local terms energy: -407.902577 where: bonds (distance) C4'-P energy: -68.636 bonds (distance) P-C4' energy: -86.211 flat angles C4'-P-C4' energy: -90.920 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -112.258 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1347.918282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.918282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.765940 (E_RNA) where: Base-Base interactions energy: -968.278 where: short stacking energy: -379.868 Base-Backbone interact. energy: 1.612 local terms energy: -382.100252 where: bonds (distance) C4'-P energy: -69.219 bonds (distance) P-C4' energy: -69.610 flat angles C4'-P-C4' energy: -80.756 flat angles P-C4'-P energy: -63.417 tors. eta vs tors. theta energy: -99.099 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1318.503113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.503113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.169781 (E_RNA) where: Base-Base interactions energy: -953.858 where: short stacking energy: -374.343 Base-Backbone interact. energy: -1.598 local terms energy: -364.713041 where: bonds (distance) C4'-P energy: -65.820 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -48.091 tors. eta vs tors. theta energy: -103.995 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1298.483686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.483686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.962682 (E_RNA) where: Base-Base interactions energy: -943.219 where: short stacking energy: -375.132 Base-Backbone interact. energy: -2.915 local terms energy: -353.828405 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -88.047 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -103.749 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1258.967464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.967464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.401289 (E_RNA) where: Base-Base interactions energy: -897.811 where: short stacking energy: -346.722 Base-Backbone interact. energy: 3.239 local terms energy: -367.829791 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -54.428 tors. eta vs tors. theta energy: -95.377 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1211.093519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.093519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.527805 (E_RNA) where: Base-Base interactions energy: -903.030 where: short stacking energy: -351.340 Base-Backbone interact. energy: -0.573 local terms energy: -313.924643 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -72.196 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -84.432 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1625.712724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.712724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.226592 (E_RNA) where: Base-Base interactions energy: -1177.326 where: short stacking energy: -448.467 Base-Backbone interact. energy: -0.790 local terms energy: -448.110571 where: bonds (distance) C4'-P energy: -73.007 bonds (distance) P-C4' energy: -84.937 flat angles C4'-P-C4' energy: -92.121 flat angles P-C4'-P energy: -70.158 tors. eta vs tors. theta energy: -127.887 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: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1537.637651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.637651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.418802 (E_RNA) where: Base-Base interactions energy: -1118.472 where: short stacking energy: -435.868 Base-Backbone interact. energy: -0.960 local terms energy: -418.987101 where: bonds (distance) C4'-P energy: -67.519 bonds (distance) P-C4' energy: -76.169 flat angles C4'-P-C4' energy: -92.604 flat angles P-C4'-P energy: -62.504 tors. eta vs tors. theta energy: -120.192 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1495.034686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.034686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.573631 (E_RNA) where: Base-Base interactions energy: -1074.701 where: short stacking energy: -430.092 Base-Backbone interact. energy: -0.198 local terms energy: -421.673816 where: bonds (distance) C4'-P energy: -81.248 bonds (distance) P-C4' energy: -71.921 flat angles C4'-P-C4' energy: -89.161 flat angles P-C4'-P energy: -59.613 tors. eta vs tors. theta energy: -119.731 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1404.954067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.954067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.001946 (E_RNA) where: Base-Base interactions energy: -1004.162 where: short stacking energy: -406.490 Base-Backbone interact. energy: -0.513 local terms energy: -401.326506 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -77.312 flat angles C4'-P-C4' energy: -96.175 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -112.753 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1418.773463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.773463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.913203 (E_RNA) where: Base-Base interactions energy: -1034.511 where: short stacking energy: -408.594 Base-Backbone interact. energy: 3.988 local terms energy: -389.390909 where: bonds (distance) C4'-P energy: -68.455 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -83.281 flat angles P-C4'-P energy: -51.718 tors. eta vs tors. theta energy: -115.557 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: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1344.212028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.212028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.558072 (E_RNA) where: Base-Base interactions energy: -959.667 where: short stacking energy: -384.022 Base-Backbone interact. energy: -1.637 local terms energy: -385.253927 where: bonds (distance) C4'-P energy: -60.964 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -74.558 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -108.667 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1303.640516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.640516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.394070 (E_RNA) where: Base-Base interactions energy: -933.716 where: short stacking energy: -362.907 Base-Backbone interact. energy: -0.180 local terms energy: -378.498129 where: bonds (distance) C4'-P energy: -71.047 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -95.005 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -99.825 Dist. restrs. and SS energy: 8.754 (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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1270.478959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.478959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.631160 (E_RNA) where: Base-Base interactions energy: -914.442 where: short stacking energy: -353.599 Base-Backbone interact. energy: -1.942 local terms energy: -356.247450 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -65.411 flat angles C4'-P-C4' energy: -84.083 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -104.080 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1284.667838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.667838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.987060 (E_RNA) where: Base-Base interactions energy: -930.013 where: short stacking energy: -355.821 Base-Backbone interact. energy: -0.418 local terms energy: -360.556550 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -69.341 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -95.760 Dist. restrs. and SS energy: 6.319 (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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1240.431794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.431794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.775638 (E_RNA) where: Base-Base interactions energy: -901.008 where: short stacking energy: -358.341 Base-Backbone interact. energy: -1.515 local terms energy: -340.252252 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -82.452 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -97.588 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1612.576328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.576328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.170256 (E_RNA) where: Base-Base interactions energy: -1171.639 where: short stacking energy: -456.544 Base-Backbone interact. energy: 1.494 local terms energy: -443.025035 where: bonds (distance) C4'-P energy: -75.979 bonds (distance) P-C4' energy: -84.306 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -64.482 tors. eta vs tors. theta energy: -133.749 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1526.956195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.956195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.399482 (E_RNA) where: Base-Base interactions energy: -1099.662 where: short stacking energy: -445.119 Base-Backbone interact. energy: -1.099 local terms energy: -426.638867 where: bonds (distance) C4'-P energy: -84.862 bonds (distance) P-C4' energy: -72.995 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -53.914 tors. eta vs tors. theta energy: -125.560 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1492.636389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.636389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.385022 (E_RNA) where: Base-Base interactions energy: -1074.850 where: short stacking energy: -435.360 Base-Backbone interact. energy: -0.459 local terms energy: -423.483729 where: bonds (distance) C4'-P energy: -70.201 bonds (distance) P-C4' energy: -76.027 flat angles C4'-P-C4' energy: -94.406 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -123.616 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1420.825374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.825374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.795255 (E_RNA) where: Base-Base interactions energy: -1022.856 where: short stacking energy: -430.717 Base-Backbone interact. energy: -1.383 local terms energy: -397.556761 where: bonds (distance) C4'-P energy: -67.891 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -78.858 flat angles P-C4'-P energy: -56.379 tors. eta vs tors. theta energy: -117.723 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1398.143434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.143434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.818558 (E_RNA) where: Base-Base interactions energy: -1006.134 where: short stacking energy: -405.692 Base-Backbone interact. energy: -1.756 local terms energy: -390.927808 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -90.699 flat angles P-C4'-P energy: -68.290 tors. eta vs tors. theta energy: -101.197 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: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1379.341044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.341044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.407419 (E_RNA) where: Base-Base interactions energy: -993.045 where: short stacking energy: -386.797 Base-Backbone interact. energy: -0.142 local terms energy: -387.742271 where: bonds (distance) C4'-P energy: -66.286 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -84.856 flat angles P-C4'-P energy: -54.164 tors. eta vs tors. theta energy: -109.754 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1279.888349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.888349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.594147 (E_RNA) where: Base-Base interactions energy: -907.253 where: short stacking energy: -375.318 Base-Backbone interact. energy: -0.226 local terms energy: -378.115041 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -72.371 flat angles C4'-P-C4' energy: -86.791 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -106.294 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1292.013350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.013350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.644329 (E_RNA) where: Base-Base interactions energy: -954.334 where: short stacking energy: -390.642 Base-Backbone interact. energy: -0.860 local terms energy: -338.450573 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -79.824 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -94.000 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1267.765843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.765843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.456696 (E_RNA) where: Base-Base interactions energy: -908.908 where: short stacking energy: -354.854 Base-Backbone interact. energy: -0.747 local terms energy: -358.801980 where: bonds (distance) C4'-P energy: -64.233 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -76.519 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -102.437 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1245.448090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.448090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.298770 (E_RNA) where: Base-Base interactions energy: -912.346 where: short stacking energy: -369.900 Base-Backbone interact. energy: -0.941 local terms energy: -338.012068 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -78.611 flat angles P-C4'-P energy: -54.656 tors. eta vs tors. theta energy: -90.092 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1648.314566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.314566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.975946 (E_RNA) where: Base-Base interactions energy: -1192.583 where: short stacking energy: -465.698 Base-Backbone interact. energy: 0.122 local terms energy: -456.514566 where: bonds (distance) C4'-P energy: -79.546 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -99.568 flat angles P-C4'-P energy: -67.801 tors. eta vs tors. theta energy: -130.981 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1547.987854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.987854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.922577 (E_RNA) where: Base-Base interactions energy: -1120.394 where: short stacking energy: -457.506 Base-Backbone interact. energy: 0.654 local terms energy: -429.182120 where: bonds (distance) C4'-P energy: -75.878 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -98.400 flat angles P-C4'-P energy: -69.359 tors. eta vs tors. theta energy: -113.612 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1505.217417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.217417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.425732 (E_RNA) where: Base-Base interactions energy: -1077.429 where: short stacking energy: -438.313 Base-Backbone interact. energy: -0.728 local terms energy: -435.705933 where: bonds (distance) C4'-P energy: -83.869 bonds (distance) P-C4' energy: -88.876 flat angles C4'-P-C4' energy: -83.880 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -125.004 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1444.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.965312 (E_RNA) where: Base-Base interactions energy: -1018.626 where: short stacking energy: -421.547 Base-Backbone interact. energy: -1.005 local terms energy: -426.334196 where: bonds (distance) C4'-P energy: -81.984 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -94.436 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -119.922 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1391.778582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.778582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.489987 (E_RNA) where: Base-Base interactions energy: -991.655 where: short stacking energy: -378.285 Base-Backbone interact. energy: -1.724 local terms energy: -399.111269 where: bonds (distance) C4'-P energy: -71.342 bonds (distance) P-C4' energy: -84.312 flat angles C4'-P-C4' energy: -89.368 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -100.415 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1411.982155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.982155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.040315 (E_RNA) where: Base-Base interactions energy: -1035.423 where: short stacking energy: -402.059 Base-Backbone interact. energy: 2.420 local terms energy: -380.037392 where: bonds (distance) C4'-P energy: -74.963 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -67.310 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -124.539 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: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1315.495297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.495297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.609098 (E_RNA) where: Base-Base interactions energy: -928.353 where: short stacking energy: -373.367 Base-Backbone interact. energy: 3.569 local terms energy: -393.375237 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -76.704 flat angles C4'-P-C4' energy: -81.821 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -102.213 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1281.469012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.469012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.968109 (E_RNA) where: Base-Base interactions energy: -909.581 where: short stacking energy: -355.032 Base-Backbone interact. energy: -2.512 local terms energy: -370.875768 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -76.166 flat angles C4'-P-C4' energy: -75.532 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -95.808 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: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1248.171021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.171021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.617460 (E_RNA) where: Base-Base interactions energy: -921.164 where: short stacking energy: -356.079 Base-Backbone interact. energy: -0.482 local terms energy: -327.971829 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -91.746 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1225.048856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.048856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.147163 (E_RNA) where: Base-Base interactions energy: -889.555 where: short stacking energy: -352.198 Base-Backbone interact. energy: -0.120 local terms energy: -336.471437 where: bonds (distance) C4'-P energy: -63.289 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -78.331 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -96.412 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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1647.234685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.234685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.777564 (E_RNA) where: Base-Base interactions energy: -1194.787 where: short stacking energy: -468.415 Base-Backbone interact. energy: -2.241 local terms energy: -450.749492 where: bonds (distance) C4'-P energy: -88.003 bonds (distance) P-C4' energy: -79.174 flat angles C4'-P-C4' energy: -91.225 flat angles P-C4'-P energy: -61.881 tors. eta vs tors. theta energy: -130.466 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1554.687998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.687998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.098224 (E_RNA) where: Base-Base interactions energy: -1117.348 where: short stacking energy: -435.958 Base-Backbone interact. energy: -1.188 local terms energy: -436.561757 where: bonds (distance) C4'-P energy: -83.058 bonds (distance) P-C4' energy: -83.132 flat angles C4'-P-C4' energy: -89.388 flat angles P-C4'-P energy: -58.404 tors. eta vs tors. theta energy: -122.579 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1508.378525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.378525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.163808 (E_RNA) where: Base-Base interactions energy: -1092.819 where: short stacking energy: -443.755 Base-Backbone interact. energy: -2.044 local terms energy: -419.300960 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -98.305 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -125.307 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1416.999749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.999749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.108102 (E_RNA) where: Base-Base interactions energy: -982.221 where: short stacking energy: -398.361 Base-Backbone interact. energy: -1.795 local terms energy: -443.091498 where: bonds (distance) C4'-P energy: -85.088 bonds (distance) P-C4' energy: -90.742 flat angles C4'-P-C4' energy: -96.893 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -109.680 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1445.213386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.213386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.205326 (E_RNA) where: Base-Base interactions energy: -1025.589 where: short stacking energy: -400.903 Base-Backbone interact. energy: -0.837 local terms energy: -419.778849 where: bonds (distance) C4'-P energy: -75.375 bonds (distance) P-C4' energy: -82.690 flat angles C4'-P-C4' energy: -88.381 flat angles P-C4'-P energy: -57.847 tors. eta vs tors. theta energy: -115.486 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1380.461755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.461755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.361567 (E_RNA) where: Base-Base interactions energy: -1001.936 where: short stacking energy: -411.243 Base-Backbone interact. energy: -1.033 local terms energy: -378.392484 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -88.583 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -120.038 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1324.963452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.963452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.858315 (E_RNA) where: Base-Base interactions energy: -963.598 where: short stacking energy: -365.111 Base-Backbone interact. energy: 2.015 local terms energy: -364.275714 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -74.068 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -100.273 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1274.428739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.428739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.094317 (E_RNA) where: Base-Base interactions energy: -927.303 where: short stacking energy: -354.369 Base-Backbone interact. energy: -0.397 local terms energy: -347.393795 where: bonds (distance) C4'-P energy: -65.166 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -75.311 flat angles P-C4'-P energy: -60.262 tors. eta vs tors. theta energy: -92.433 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1277.369166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.369166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.032745 (E_RNA) where: Base-Base interactions energy: -925.509 where: short stacking energy: -354.876 Base-Backbone interact. energy: -0.006 local terms energy: -357.516895 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -85.524 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -97.403 Dist. restrs. and SS energy: 5.664 (S_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: 246 Temperature: 1.350000 Total energy: -1241.640143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.640143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.159336 (E_RNA) where: Base-Base interactions energy: -914.700 where: short stacking energy: -348.455 Base-Backbone interact. energy: 0.558 local terms energy: -329.017523 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -72.859 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -95.992 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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1632.919038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.919038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.555050 (E_RNA) where: Base-Base interactions energy: -1192.779 where: short stacking energy: -469.081 Base-Backbone interact. energy: 4.746 local terms energy: -445.521336 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -85.525 flat angles C4'-P-C4' energy: -89.491 flat angles P-C4'-P energy: -67.240 tors. eta vs tors. theta energy: -134.432 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1537.355032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.355032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.280930 (E_RNA) where: Base-Base interactions energy: -1106.569 where: short stacking energy: -435.374 Base-Backbone interact. energy: -0.498 local terms energy: -431.213572 where: bonds (distance) C4'-P energy: -75.407 bonds (distance) P-C4' energy: -80.826 flat angles C4'-P-C4' energy: -87.210 flat angles P-C4'-P energy: -62.413 tors. eta vs tors. theta energy: -125.358 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1518.943781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.943781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.443198 (E_RNA) where: Base-Base interactions energy: -1078.330 where: short stacking energy: -434.347 Base-Backbone interact. energy: -1.211 local terms energy: -440.902604 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -83.517 flat angles C4'-P-C4' energy: -82.355 flat angles P-C4'-P energy: -66.697 tors. eta vs tors. theta energy: -130.506 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1463.387486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.387486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.018368 (E_RNA) where: Base-Base interactions energy: -1045.730 where: short stacking energy: -392.108 Base-Backbone interact. energy: -1.985 local terms energy: -416.908198 where: bonds (distance) C4'-P energy: -67.506 bonds (distance) P-C4' energy: -87.781 flat angles C4'-P-C4' energy: -89.182 flat angles P-C4'-P energy: -60.848 tors. eta vs tors. theta energy: -111.591 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1404.077327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.077327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.838378 (E_RNA) where: Base-Base interactions energy: -993.704 where: short stacking energy: -410.305 Base-Backbone interact. energy: 0.053 local terms energy: -418.187670 where: bonds (distance) C4'-P energy: -81.711 bonds (distance) P-C4' energy: -75.082 flat angles C4'-P-C4' energy: -87.877 flat angles P-C4'-P energy: -59.836 tors. eta vs tors. theta energy: -113.682 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1351.535447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.535447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.775251 (E_RNA) where: Base-Base interactions energy: -955.911 where: short stacking energy: -379.417 Base-Backbone interact. energy: -1.327 local terms energy: -395.536383 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -82.093 flat angles C4'-P-C4' energy: -80.695 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -102.156 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1338.511077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.511077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.067365 (E_RNA) where: Base-Base interactions energy: -955.057 where: short stacking energy: -381.463 Base-Backbone interact. energy: -3.096 local terms energy: -381.914124 where: bonds (distance) C4'-P energy: -78.219 bonds (distance) P-C4' energy: -66.072 flat angles C4'-P-C4' energy: -87.479 flat angles P-C4'-P energy: -48.369 tors. eta vs tors. theta energy: -101.774 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1294.922418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.922418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.696383 (E_RNA) where: Base-Base interactions energy: -937.506 where: short stacking energy: -352.205 Base-Backbone interact. energy: -0.924 local terms energy: -361.266383 where: bonds (distance) C4'-P energy: -76.778 bonds (distance) P-C4' energy: -65.949 flat angles C4'-P-C4' energy: -82.659 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -88.246 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1240.606833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.606833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.164180 (E_RNA) where: Base-Base interactions energy: -914.937 where: short stacking energy: -342.679 Base-Backbone interact. energy: 1.405 local terms energy: -330.631611 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -52.080 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1221.299837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.299837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.947978 (E_RNA) where: Base-Base interactions energy: -893.608 where: short stacking energy: -333.546 Base-Backbone interact. energy: 4.249 local terms energy: -333.588986 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -74.243 flat angles P-C4'-P energy: -54.044 tors. eta vs tors. theta energy: -84.954 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1626.870123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.870123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.291828 (E_RNA) where: Base-Base interactions energy: -1177.790 where: short stacking energy: -456.703 Base-Backbone interact. energy: 0.220 local terms energy: -449.721956 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -87.945 flat angles C4'-P-C4' energy: -96.222 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -138.824 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1532.166378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.166378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.926674 (E_RNA) where: Base-Base interactions energy: -1079.819 where: short stacking energy: -439.457 Base-Backbone interact. energy: -2.036 local terms energy: -451.071288 where: bonds (distance) C4'-P energy: -80.025 bonds (distance) P-C4' energy: -80.060 flat angles C4'-P-C4' energy: -95.244 flat angles P-C4'-P energy: -67.099 tors. eta vs tors. theta energy: -128.643 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1522.759284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.759284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.001738 (E_RNA) where: Base-Base interactions energy: -1094.462 where: short stacking energy: -432.546 Base-Backbone interact. energy: -0.874 local terms energy: -428.665574 where: bonds (distance) C4'-P energy: -72.110 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -92.954 flat angles P-C4'-P energy: -60.914 tors. eta vs tors. theta energy: -132.452 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1474.597888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.597888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.486092 (E_RNA) where: Base-Base interactions energy: -1057.332 where: short stacking energy: -406.109 Base-Backbone interact. energy: 1.467 local terms energy: -419.621281 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -80.451 flat angles C4'-P-C4' energy: -92.699 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -116.031 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: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1377.283626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.283626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.618881 (E_RNA) where: Base-Base interactions energy: -997.644 where: short stacking energy: -392.685 Base-Backbone interact. energy: -0.980 local terms energy: -379.994976 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -64.760 tors. eta vs tors. theta energy: -107.217 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1345.986651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.986651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.284212 (E_RNA) where: Base-Base interactions energy: -967.339 where: short stacking energy: -381.469 Base-Backbone interact. energy: -2.567 local terms energy: -378.378111 where: bonds (distance) C4'-P energy: -74.072 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -86.853 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -100.476 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1330.387938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.387938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.426985 (E_RNA) where: Base-Base interactions energy: -953.574 where: short stacking energy: -372.988 Base-Backbone interact. energy: 2.090 local terms energy: -379.943142 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -76.936 flat angles C4'-P-C4' energy: -84.057 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -107.268 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1292.364652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.364652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.502803 (E_RNA) where: Base-Base interactions energy: -951.093 where: short stacking energy: -370.095 Base-Backbone interact. energy: 0.353 local terms energy: -342.763404 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -81.694 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -92.983 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1264.069139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.069139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.073542 (E_RNA) where: Base-Base interactions energy: -918.720 where: short stacking energy: -354.851 Base-Backbone interact. energy: -1.083 local terms energy: -347.271052 where: bonds (distance) C4'-P energy: -72.351 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -76.209 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -98.693 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1210.749776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.749776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.051727 (E_RNA) where: Base-Base interactions energy: -908.715 where: short stacking energy: -381.323 Base-Backbone interact. energy: -1.326 local terms energy: -306.471801 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -99.717 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1634.925618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.925618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.829789 (E_RNA) where: Base-Base interactions energy: -1186.891 where: short stacking energy: -456.746 Base-Backbone interact. energy: -1.477 local terms energy: -447.461328 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -77.023 flat angles C4'-P-C4' energy: -97.726 flat angles P-C4'-P energy: -69.741 tors. eta vs tors. theta energy: -132.429 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: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1554.230556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.230556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.989275 (E_RNA) where: Base-Base interactions energy: -1130.035 where: short stacking energy: -452.051 Base-Backbone interact. energy: -0.400 local terms energy: -424.554682 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -88.585 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -133.285 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1516.396081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.396081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.286583 (E_RNA) where: Base-Base interactions energy: -1114.621 where: short stacking energy: -439.998 Base-Backbone interact. energy: -0.026 local terms energy: -402.639740 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -87.691 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -121.937 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1488.769194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.769194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.129898 (E_RNA) where: Base-Base interactions energy: -1077.677 where: short stacking energy: -441.169 Base-Backbone interact. energy: -0.974 local terms energy: -411.530592 where: bonds (distance) C4'-P energy: -77.119 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -94.851 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -123.650 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1420.130406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.130406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.496826 (E_RNA) where: Base-Base interactions energy: -1009.411 where: short stacking energy: -404.874 Base-Backbone interact. energy: -0.913 local terms energy: -413.172191 where: bonds (distance) C4'-P energy: -75.655 bonds (distance) P-C4' energy: -69.055 flat angles C4'-P-C4' energy: -85.672 flat angles P-C4'-P energy: -72.925 tors. eta vs tors. theta energy: -109.865 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1355.763766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.763766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.960807 (E_RNA) where: Base-Base interactions energy: -990.392 where: short stacking energy: -400.308 Base-Backbone interact. energy: -0.163 local terms energy: -366.405635 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -78.713 flat angles P-C4'-P energy: -47.683 tors. eta vs tors. theta energy: -109.175 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1287.240385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.240385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.521397 (E_RNA) where: Base-Base interactions energy: -926.607 where: short stacking energy: -359.214 Base-Backbone interact. energy: -0.651 local terms energy: -365.263691 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -68.819 flat angles C4'-P-C4' energy: -72.803 flat angles P-C4'-P energy: -59.008 tors. eta vs tors. theta energy: -94.309 Dist. restrs. and SS energy: 5.281 (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: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1304.283782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.283782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.934431 (E_RNA) where: Base-Base interactions energy: -937.590 where: short stacking energy: -383.595 Base-Backbone interact. energy: -1.479 local terms energy: -366.865441 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -71.705 flat angles C4'-P-C4' energy: -84.052 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -108.194 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1275.725821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.725821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.096107 (E_RNA) where: Base-Base interactions energy: -930.492 where: short stacking energy: -347.552 Base-Backbone interact. energy: -2.566 local terms energy: -344.037970 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -98.386 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1185.420684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.420684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.168287 (E_RNA) where: Base-Base interactions energy: -862.582 where: short stacking energy: -328.415 Base-Backbone interact. energy: 2.370 local terms energy: -327.956826 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -74.541 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -94.358 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1623.149939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.149939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.816568 (E_RNA) where: Base-Base interactions energy: -1157.285 where: short stacking energy: -465.294 Base-Backbone interact. energy: -0.542 local terms energy: -465.989538 where: bonds (distance) C4'-P energy: -79.417 bonds (distance) P-C4' energy: -87.423 flat angles C4'-P-C4' energy: -97.175 flat angles P-C4'-P energy: -68.976 tors. eta vs tors. theta energy: -132.999 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1563.198585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.198585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.603821 (E_RNA) where: Base-Base interactions energy: -1107.567 where: short stacking energy: -427.212 Base-Backbone interact. energy: -1.308 local terms energy: -454.728458 where: bonds (distance) C4'-P energy: -80.468 bonds (distance) P-C4' energy: -92.099 flat angles C4'-P-C4' energy: -89.885 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -123.511 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: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1505.362137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.362137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.164492 (E_RNA) where: Base-Base interactions energy: -1074.300 where: short stacking energy: -417.096 Base-Backbone interact. energy: -1.926 local terms energy: -429.938410 where: bonds (distance) C4'-P energy: -84.469 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -95.594 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -115.467 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1473.230209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.230209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.900463 (E_RNA) where: Base-Base interactions energy: -1069.341 where: short stacking energy: -428.111 Base-Backbone interact. energy: 0.509 local terms energy: -405.068463 where: bonds (distance) C4'-P energy: -69.746 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -94.300 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -116.385 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1394.028860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.028860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.312456 (E_RNA) where: Base-Base interactions energy: -1003.293 where: short stacking energy: -409.291 Base-Backbone interact. energy: 1.303 local terms energy: -395.322244 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -79.582 flat angles C4'-P-C4' energy: -85.402 flat angles P-C4'-P energy: -59.368 tors. eta vs tors. theta energy: -103.054 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1346.030882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.030882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.326175 (E_RNA) where: Base-Base interactions energy: -981.622 where: short stacking energy: -394.938 Base-Backbone interact. energy: -0.193 local terms energy: -365.510807 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -54.172 tors. eta vs tors. theta energy: -106.281 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1311.737959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.737959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.919746 (E_RNA) where: Base-Base interactions energy: -958.772 where: short stacking energy: -392.663 Base-Backbone interact. energy: -0.473 local terms energy: -355.674099 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -76.393 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -104.781 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1300.750514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.750514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.882215 (E_RNA) where: Base-Base interactions energy: -922.815 where: short stacking energy: -359.381 Base-Backbone interact. energy: 2.407 local terms energy: -381.474948 where: bonds (distance) C4'-P energy: -73.964 bonds (distance) P-C4' energy: -70.913 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -100.340 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1230.559679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.559679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.898556 (E_RNA) where: Base-Base interactions energy: -901.058 where: short stacking energy: -349.274 Base-Backbone interact. energy: 2.121 local terms energy: -332.961644 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -66.951 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -86.123 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1239.884685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.884685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.602290 (E_RNA) where: Base-Base interactions energy: -912.281 where: short stacking energy: -349.931 Base-Backbone interact. energy: -0.925 local terms energy: -329.396593 where: bonds (distance) C4'-P energy: -75.946 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -83.952 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1631.889668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.889668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.752772 (E_RNA) where: Base-Base interactions energy: -1171.207 where: short stacking energy: -445.572 Base-Backbone interact. energy: 1.883 local terms energy: -463.428520 where: bonds (distance) C4'-P energy: -78.155 bonds (distance) P-C4' energy: -84.980 flat angles C4'-P-C4' energy: -94.790 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -141.451 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1557.142117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.142117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.563981 (E_RNA) where: Base-Base interactions energy: -1115.057 where: short stacking energy: -449.732 Base-Backbone interact. energy: -0.241 local terms energy: -442.266080 where: bonds (distance) C4'-P energy: -76.577 bonds (distance) P-C4' energy: -81.161 flat angles C4'-P-C4' energy: -93.042 flat angles P-C4'-P energy: -65.905 tors. eta vs tors. theta energy: -125.581 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1512.226724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.226724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.418866 (E_RNA) where: Base-Base interactions energy: -1076.077 where: short stacking energy: -433.236 Base-Backbone interact. energy: 1.061 local terms energy: -438.402717 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -85.723 flat angles C4'-P-C4' energy: -96.733 flat angles P-C4'-P energy: -61.805 tors. eta vs tors. theta energy: -127.514 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1486.476831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.476831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.074669 (E_RNA) where: Base-Base interactions energy: -1041.821 where: short stacking energy: -411.961 Base-Backbone interact. energy: -1.299 local terms energy: -443.955002 where: bonds (distance) C4'-P energy: -80.145 bonds (distance) P-C4' energy: -82.675 flat angles C4'-P-C4' energy: -93.953 flat angles P-C4'-P energy: -63.802 tors. eta vs tors. theta energy: -123.380 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1386.213230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.213230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.584658 (E_RNA) where: Base-Base interactions energy: -994.811 where: short stacking energy: -407.805 Base-Backbone interact. energy: -0.011 local terms energy: -394.762451 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -72.250 flat angles C4'-P-C4' energy: -86.752 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -114.088 Dist. restrs. and SS energy: 3.371 (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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1361.742907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.742907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.204169 (E_RNA) where: Base-Base interactions energy: -987.361 where: short stacking energy: -375.160 Base-Backbone interact. energy: -2.047 local terms energy: -373.795926 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -68.245 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -109.675 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1320.048713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.048713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.387302 (E_RNA) where: Base-Base interactions energy: -938.573 where: short stacking energy: -382.900 Base-Backbone interact. energy: 0.924 local terms energy: -385.329242 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -84.862 flat angles P-C4'-P energy: -57.645 tors. eta vs tors. theta energy: -104.491 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1289.340049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.340049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.816592 (E_RNA) where: Base-Base interactions energy: -914.390 where: short stacking energy: -358.411 Base-Backbone interact. energy: -0.351 local terms energy: -380.075669 where: bonds (distance) C4'-P energy: -68.919 bonds (distance) P-C4' energy: -75.317 flat angles C4'-P-C4' energy: -83.715 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -98.959 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1279.278401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.278401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.528209 (E_RNA) where: Base-Base interactions energy: -916.715 where: short stacking energy: -373.391 Base-Backbone interact. energy: -2.050 local terms energy: -363.762936 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -63.844 flat angles C4'-P-C4' energy: -74.431 flat angles P-C4'-P energy: -58.065 tors. eta vs tors. theta energy: -100.150 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1253.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.252450 (E_RNA) where: Base-Base interactions energy: -910.406 where: short stacking energy: -347.523 Base-Backbone interact. energy: -0.652 local terms energy: -343.194283 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -92.425 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1622.557033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.557033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.546097 (E_RNA) where: Base-Base interactions energy: -1178.648 where: short stacking energy: -461.485 Base-Backbone interact. energy: -2.450 local terms energy: -442.449056 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -79.935 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -67.596 tors. eta vs tors. theta energy: -129.634 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1558.160196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.160196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.068741 (E_RNA) where: Base-Base interactions energy: -1120.193 where: short stacking energy: -455.187 Base-Backbone interact. energy: -0.756 local terms energy: -438.119709 where: bonds (distance) C4'-P energy: -74.084 bonds (distance) P-C4' energy: -80.326 flat angles C4'-P-C4' energy: -93.235 flat angles P-C4'-P energy: -66.092 tors. eta vs tors. theta energy: -124.383 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1516.046226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.046226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.147584 (E_RNA) where: Base-Base interactions energy: -1102.180 where: short stacking energy: -435.674 Base-Backbone interact. energy: -1.653 local terms energy: -413.314845 where: bonds (distance) C4'-P energy: -78.493 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -92.036 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -122.690 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1486.924120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.924120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.569639 (E_RNA) where: Base-Base interactions energy: -1061.485 where: short stacking energy: -419.656 Base-Backbone interact. energy: 0.144 local terms energy: -426.228941 where: bonds (distance) C4'-P energy: -79.218 bonds (distance) P-C4' energy: -72.702 flat angles C4'-P-C4' energy: -96.905 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -121.344 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1405.068803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.068803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.721080 (E_RNA) where: Base-Base interactions energy: -980.917 where: short stacking energy: -410.645 Base-Backbone interact. energy: -1.258 local terms energy: -428.545171 where: bonds (distance) C4'-P energy: -78.906 bonds (distance) P-C4' energy: -80.628 flat angles C4'-P-C4' energy: -90.314 flat angles P-C4'-P energy: -59.836 tors. eta vs tors. theta energy: -118.861 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1344.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.192775 (E_RNA) where: Base-Base interactions energy: -953.551 where: short stacking energy: -381.806 Base-Backbone interact. energy: -0.071 local terms energy: -393.570482 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -82.466 flat angles C4'-P-C4' energy: -80.503 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -100.398 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: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1336.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.636392 (E_RNA) where: Base-Base interactions energy: -986.117 where: short stacking energy: -387.563 Base-Backbone interact. energy: -0.045 local terms energy: -352.474586 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -69.782 flat angles C4'-P-C4' energy: -81.677 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -102.980 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1302.546788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.546788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.894741 (E_RNA) where: Base-Base interactions energy: -920.903 where: short stacking energy: -354.412 Base-Backbone interact. energy: 1.192 local terms energy: -385.183961 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -74.831 flat angles C4'-P-C4' energy: -78.274 flat angles P-C4'-P energy: -62.920 tors. eta vs tors. theta energy: -97.947 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1266.680448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.680448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.891359 (E_RNA) where: Base-Base interactions energy: -907.546 where: short stacking energy: -353.408 Base-Backbone interact. energy: -1.237 local terms energy: -359.108466 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -72.028 flat angles C4'-P-C4' energy: -71.122 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -101.921 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1216.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.942788 (E_RNA) where: Base-Base interactions energy: -883.090 where: short stacking energy: -340.053 Base-Backbone interact. energy: -1.048 local terms energy: -336.804713 where: bonds (distance) C4'-P energy: -67.733 bonds (distance) P-C4' energy: -66.213 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -92.625 Dist. restrs. and SS energy: 4.736 (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: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1632.064238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.064238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.478760 (E_RNA) where: Base-Base interactions energy: -1199.805 where: short stacking energy: -471.039 Base-Backbone interact. energy: -0.212 local terms energy: -433.461022 where: bonds (distance) C4'-P energy: -69.436 bonds (distance) P-C4' energy: -85.003 flat angles C4'-P-C4' energy: -90.982 flat angles P-C4'-P energy: -58.612 tors. eta vs tors. theta energy: -129.429 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1567.510150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.510150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.225412 (E_RNA) where: Base-Base interactions energy: -1115.863 where: short stacking energy: -460.863 Base-Backbone interact. energy: 0.183 local terms energy: -452.544961 where: bonds (distance) C4'-P energy: -75.913 bonds (distance) P-C4' energy: -78.608 flat angles C4'-P-C4' energy: -97.056 flat angles P-C4'-P energy: -67.189 tors. eta vs tors. theta energy: -133.778 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: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1534.842511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.842511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.233014 (E_RNA) where: Base-Base interactions energy: -1106.838 where: short stacking energy: -451.917 Base-Backbone interact. energy: -2.627 local terms energy: -425.768387 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -87.046 flat angles C4'-P-C4' energy: -86.741 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -122.403 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: 253 Temperature: 1.050000 Total energy: -1485.792257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.792257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.622240 (E_RNA) where: Base-Base interactions energy: -1063.040 where: short stacking energy: -428.591 Base-Backbone interact. energy: -0.833 local terms energy: -422.749604 where: bonds (distance) C4'-P energy: -81.344 bonds (distance) P-C4' energy: -71.017 flat angles C4'-P-C4' energy: -88.464 flat angles P-C4'-P energy: -62.846 tors. eta vs tors. theta energy: -119.079 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: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1406.717720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.132600 (E_RNA) where: Base-Base interactions energy: -1009.006 where: short stacking energy: -410.746 Base-Backbone interact. energy: 4.006 local terms energy: -410.132745 where: bonds (distance) C4'-P energy: -78.984 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -92.198 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -121.821 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1345.078152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.078152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.557387 (E_RNA) where: Base-Base interactions energy: -975.677 where: short stacking energy: -384.058 Base-Backbone interact. energy: -1.676 local terms energy: -368.204195 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -58.701 tors. eta vs tors. theta energy: -105.751 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1323.973093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.973093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.249104 (E_RNA) where: Base-Base interactions energy: -930.912 where: short stacking energy: -376.600 Base-Backbone interact. energy: -0.933 local terms energy: -393.404059 where: bonds (distance) C4'-P energy: -67.330 bonds (distance) P-C4' energy: -81.502 flat angles C4'-P-C4' energy: -78.748 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -106.168 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1295.477689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.477689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.324345 (E_RNA) where: Base-Base interactions energy: -942.177 where: short stacking energy: -358.270 Base-Backbone interact. energy: 0.397 local terms energy: -354.543477 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -51.198 tors. eta vs tors. theta energy: -96.326 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1252.960981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.960981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.601552 (E_RNA) where: Base-Base interactions energy: -889.095 where: short stacking energy: -357.900 Base-Backbone interact. energy: -0.641 local terms energy: -365.866005 where: bonds (distance) C4'-P energy: -71.382 bonds (distance) P-C4' energy: -72.808 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -98.183 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1249.760868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.760868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.741268 (E_RNA) where: Base-Base interactions energy: -911.719 where: short stacking energy: -351.746 Base-Backbone interact. energy: -1.481 local terms energy: -337.540832 where: bonds (distance) C4'-P energy: -71.280 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -75.069 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -90.375 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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1608.094229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.094229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.913623 (E_RNA) where: Base-Base interactions energy: -1161.013 where: short stacking energy: -443.394 Base-Backbone interact. energy: 0.567 local terms energy: -448.468204 where: bonds (distance) C4'-P energy: -87.012 bonds (distance) P-C4' energy: -86.213 flat angles C4'-P-C4' energy: -86.173 flat angles P-C4'-P energy: -64.614 tors. eta vs tors. theta energy: -124.455 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: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1560.542048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.542048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.235478 (E_RNA) where: Base-Base interactions energy: -1106.751 where: short stacking energy: -442.886 Base-Backbone interact. energy: -0.674 local terms energy: -453.810533 where: bonds (distance) C4'-P energy: -88.340 bonds (distance) P-C4' energy: -77.667 flat angles C4'-P-C4' energy: -96.429 flat angles P-C4'-P energy: -68.403 tors. eta vs tors. theta energy: -122.971 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1518.498805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.498805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.616044 (E_RNA) where: Base-Base interactions energy: -1091.662 where: short stacking energy: -430.896 Base-Backbone interact. energy: -0.794 local terms energy: -427.159996 where: bonds (distance) C4'-P energy: -87.460 bonds (distance) P-C4' energy: -76.918 flat angles C4'-P-C4' energy: -84.556 flat angles P-C4'-P energy: -58.340 tors. eta vs tors. theta energy: -119.885 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1474.809426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.809426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.956794 (E_RNA) where: Base-Base interactions energy: -1083.246 where: short stacking energy: -431.798 Base-Backbone interact. energy: -0.832 local terms energy: -391.878950 where: bonds (distance) C4'-P energy: -68.001 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -90.933 flat angles P-C4'-P energy: -53.753 tors. eta vs tors. theta energy: -116.434 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1383.006893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.006893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.968750 (E_RNA) where: Base-Base interactions energy: -992.163 where: short stacking energy: -414.709 Base-Backbone interact. energy: 2.184 local terms energy: -395.990704 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -73.176 flat angles C4'-P-C4' energy: -87.324 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -111.771 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1381.656117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.656117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.525501 (E_RNA) where: Base-Base interactions energy: -1002.436 where: short stacking energy: -395.654 Base-Backbone interact. energy: -0.818 local terms energy: -379.271648 where: bonds (distance) C4'-P energy: -71.912 bonds (distance) P-C4' energy: -75.527 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -110.330 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1348.226967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.226967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.383437 (E_RNA) where: Base-Base interactions energy: -977.265 where: short stacking energy: -393.401 Base-Backbone interact. energy: -1.177 local terms energy: -370.941577 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -80.755 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -105.823 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1300.523680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.523680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.690914 (E_RNA) where: Base-Base interactions energy: -919.486 where: short stacking energy: -379.193 Base-Backbone interact. energy: -0.494 local terms energy: -383.803105 where: bonds (distance) C4'-P energy: -63.507 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -93.220 flat angles P-C4'-P energy: -57.203 tors. eta vs tors. theta energy: -101.440 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1266.077067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.077067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.392645 (E_RNA) where: Base-Base interactions energy: -917.832 where: short stacking energy: -361.137 Base-Backbone interact. energy: -0.883 local terms energy: -350.677854 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -83.889 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -96.283 Dist. restrs. and SS energy: 3.316 (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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1244.520783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.520783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.259891 (E_RNA) where: Base-Base interactions energy: -919.617 where: short stacking energy: -353.561 Base-Backbone interact. energy: -2.396 local terms energy: -324.375256 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -91.245 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1625.265426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.265426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.672966 (E_RNA) where: Base-Base interactions energy: -1178.311 where: short stacking energy: -442.879 Base-Backbone interact. energy: -0.155 local terms energy: -447.206241 where: bonds (distance) C4'-P energy: -76.983 bonds (distance) P-C4' energy: -86.451 flat angles C4'-P-C4' energy: -93.649 flat angles P-C4'-P energy: -65.981 tors. eta vs tors. theta energy: -124.143 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1557.984452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.984452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.463474 (E_RNA) where: Base-Base interactions energy: -1107.604 where: short stacking energy: -449.509 Base-Backbone interact. energy: 0.256 local terms energy: -451.114651 where: bonds (distance) C4'-P energy: -76.289 bonds (distance) P-C4' energy: -76.123 flat angles C4'-P-C4' energy: -101.989 flat angles P-C4'-P energy: -64.802 tors. eta vs tors. theta energy: -131.911 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1522.020666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.020666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.361172 (E_RNA) where: Base-Base interactions energy: -1103.352 where: short stacking energy: -438.409 Base-Backbone interact. energy: -1.622 local terms energy: -418.387135 where: bonds (distance) C4'-P energy: -75.283 bonds (distance) P-C4' energy: -74.334 flat angles C4'-P-C4' energy: -90.660 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -129.714 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1484.632493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.632493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.952399 (E_RNA) where: Base-Base interactions energy: -1073.025 where: short stacking energy: -417.550 Base-Backbone interact. energy: -0.322 local terms energy: -411.605640 where: bonds (distance) C4'-P energy: -72.360 bonds (distance) P-C4' energy: -80.394 flat angles C4'-P-C4' energy: -86.140 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -116.661 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1408.462218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.462218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.883227 (E_RNA) where: Base-Base interactions energy: -1003.095 where: short stacking energy: -406.746 Base-Backbone interact. energy: -1.113 local terms energy: -408.675424 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -76.502 flat angles C4'-P-C4' energy: -90.938 flat angles P-C4'-P energy: -55.690 tors. eta vs tors. theta energy: -119.968 Dist. restrs. and SS energy: 4.421 (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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1354.502418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.332866 (E_RNA) where: Base-Base interactions energy: -983.486 where: short stacking energy: -385.138 Base-Backbone interact. energy: -0.855 local terms energy: -370.991475 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -67.328 flat angles C4'-P-C4' energy: -79.872 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -111.173 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1328.670687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.670687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.240411 (E_RNA) where: Base-Base interactions energy: -952.769 where: short stacking energy: -375.348 Base-Backbone interact. energy: -2.859 local terms energy: -374.612328 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -72.552 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -106.263 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1317.982609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.982609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.293805 (E_RNA) where: Base-Base interactions energy: -967.518 where: short stacking energy: -395.843 Base-Backbone interact. energy: 0.757 local terms energy: -357.533503 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -75.225 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -109.102 Dist. restrs. and SS energy: 6.311 (S_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: 255 Temperature: 1.300000 Total energy: -1263.590955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.590955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.547899 (E_RNA) where: Base-Base interactions energy: -903.702 where: short stacking energy: -358.256 Base-Backbone interact. energy: 2.960 local terms energy: -365.806236 where: bonds (distance) C4'-P energy: -69.420 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -78.550 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -98.849 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1257.135482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.135482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.616912 (E_RNA) where: Base-Base interactions energy: -914.730 where: short stacking energy: -355.867 Base-Backbone interact. energy: 0.995 local terms energy: -345.882494 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -65.338 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -98.971 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1574.589655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.589655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.282961 (E_RNA) where: Base-Base interactions energy: -1107.252 where: short stacking energy: -451.642 Base-Backbone interact. energy: -1.158 local terms energy: -466.872590 where: bonds (distance) C4'-P energy: -83.350 bonds (distance) P-C4' energy: -86.001 flat angles C4'-P-C4' energy: -91.725 flat angles P-C4'-P energy: -75.945 tors. eta vs tors. theta energy: -129.851 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1579.941566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.941566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.346502 (E_RNA) where: Base-Base interactions energy: -1135.121 where: short stacking energy: -449.232 Base-Backbone interact. energy: -1.509 local terms energy: -444.717168 where: bonds (distance) C4'-P energy: -87.516 bonds (distance) P-C4' energy: -74.252 flat angles C4'-P-C4' energy: -94.940 flat angles P-C4'-P energy: -62.325 tors. eta vs tors. theta energy: -125.684 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1533.380596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.380596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.146875 (E_RNA) where: Base-Base interactions energy: -1096.280 where: short stacking energy: -428.096 Base-Backbone interact. energy: -2.131 local terms energy: -435.736135 where: bonds (distance) C4'-P energy: -89.650 bonds (distance) P-C4' energy: -79.652 flat angles C4'-P-C4' energy: -91.631 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -124.248 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1469.169609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.169609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.728703 (E_RNA) where: Base-Base interactions energy: -1052.032 where: short stacking energy: -406.967 Base-Backbone interact. energy: -0.977 local terms energy: -416.719260 where: bonds (distance) C4'-P energy: -83.581 bonds (distance) P-C4' energy: -79.721 flat angles C4'-P-C4' energy: -89.756 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -108.853 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1385.143805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.143805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.603981 (E_RNA) where: Base-Base interactions energy: -985.272 where: short stacking energy: -374.736 Base-Backbone interact. energy: -1.551 local terms energy: -398.780980 where: bonds (distance) C4'-P energy: -85.204 bonds (distance) P-C4' energy: -71.376 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -106.719 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1352.703733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.703733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.957347 (E_RNA) where: Base-Base interactions energy: -958.816 where: short stacking energy: -380.768 Base-Backbone interact. energy: -0.510 local terms energy: -396.630861 where: bonds (distance) C4'-P energy: -74.962 bonds (distance) P-C4' energy: -79.789 flat angles C4'-P-C4' energy: -82.193 flat angles P-C4'-P energy: -52.078 tors. eta vs tors. theta energy: -107.609 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1316.412509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.412509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.645658 (E_RNA) where: Base-Base interactions energy: -918.172 where: short stacking energy: -361.619 Base-Backbone interact. energy: 0.120 local terms energy: -400.594124 where: bonds (distance) C4'-P energy: -75.043 bonds (distance) P-C4' energy: -79.947 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -107.527 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1280.567140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.567140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.885568 (E_RNA) where: Base-Base interactions energy: -922.044 where: short stacking energy: -355.844 Base-Backbone interact. energy: -0.734 local terms energy: -366.108312 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -93.462 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1290.402545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.402545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.082597 (E_RNA) where: Base-Base interactions energy: -938.885 where: short stacking energy: -358.661 Base-Backbone interact. energy: -1.596 local terms energy: -351.601560 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -73.831 flat angles P-C4'-P energy: -53.356 tors. eta vs tors. theta energy: -105.548 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1204.316906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.316906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.024102 (E_RNA) where: Base-Base interactions energy: -868.299 where: short stacking energy: -324.994 Base-Backbone interact. energy: 0.144 local terms energy: -337.868960 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -81.775 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -92.477 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1564.411544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.411544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.100259 (E_RNA) where: Base-Base interactions energy: -1122.170 where: short stacking energy: -466.342 Base-Backbone interact. energy: 1.156 local terms energy: -444.086221 where: bonds (distance) C4'-P energy: -81.080 bonds (distance) P-C4' energy: -82.337 flat angles C4'-P-C4' energy: -89.136 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -125.773 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1569.879917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.879917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.369930 (E_RNA) where: Base-Base interactions energy: -1135.730 where: short stacking energy: -448.352 Base-Backbone interact. energy: -0.616 local terms energy: -434.024155 where: bonds (distance) C4'-P energy: -81.594 bonds (distance) P-C4' energy: -80.898 flat angles C4'-P-C4' energy: -85.302 flat angles P-C4'-P energy: -56.544 tors. eta vs tors. theta energy: -129.686 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1563.953950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.953950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.077290 (E_RNA) where: Base-Base interactions energy: -1140.009 where: short stacking energy: -434.539 Base-Backbone interact. energy: 0.718 local terms energy: -425.786047 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -76.138 flat angles C4'-P-C4' energy: -85.617 flat angles P-C4'-P energy: -60.104 tors. eta vs tors. theta energy: -124.375 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1479.963992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.963992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.740505 (E_RNA) where: Base-Base interactions energy: -1052.502 where: short stacking energy: -410.032 Base-Backbone interact. energy: -1.423 local terms energy: -426.816206 where: bonds (distance) C4'-P energy: -79.229 bonds (distance) P-C4' energy: -78.006 flat angles C4'-P-C4' energy: -92.736 flat angles P-C4'-P energy: -65.500 tors. eta vs tors. theta energy: -111.345 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1401.408828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.408828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.209925 (E_RNA) where: Base-Base interactions energy: -1006.806 where: short stacking energy: -404.201 Base-Backbone interact. energy: -1.064 local terms energy: -394.339911 where: bonds (distance) C4'-P energy: -74.157 bonds (distance) P-C4' energy: -67.815 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -60.965 tors. eta vs tors. theta energy: -111.782 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1382.879329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.879329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.902619 (E_RNA) where: Base-Base interactions energy: -997.164 where: short stacking energy: -399.552 Base-Backbone interact. energy: -1.326 local terms energy: -388.412807 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -74.367 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -56.112 tors. eta vs tors. theta energy: -112.001 Dist. restrs. and SS energy: 4.023 (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: 257 Temperature: 1.200000 Total energy: -1348.845491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.845491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.166154 (E_RNA) where: Base-Base interactions energy: -958.848 where: short stacking energy: -392.992 Base-Backbone interact. energy: -2.263 local terms energy: -389.054576 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -78.310 flat angles C4'-P-C4' energy: -82.942 flat angles P-C4'-P energy: -58.056 tors. eta vs tors. theta energy: -105.556 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: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1294.771877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.771877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.875831 (E_RNA) where: Base-Base interactions energy: -932.360 where: short stacking energy: -380.114 Base-Backbone interact. energy: 0.803 local terms energy: -371.318570 where: bonds (distance) C4'-P energy: -76.888 bonds (distance) P-C4' energy: -57.686 flat angles C4'-P-C4' energy: -86.021 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -103.590 Dist. restrs. and SS energy: 8.104 (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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1264.353362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.353362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.604737 (E_RNA) where: Base-Base interactions energy: -929.288 where: short stacking energy: -343.576 Base-Backbone interact. energy: -1.345 local terms energy: -334.972165 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -96.387 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1232.608227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.608227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.684749 (E_RNA) where: Base-Base interactions energy: -883.061 where: short stacking energy: -348.428 Base-Backbone interact. energy: -0.891 local terms energy: -351.732939 where: bonds (distance) C4'-P energy: -71.556 bonds (distance) P-C4' energy: -68.137 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -87.706 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1583.238292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.238292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.172199 (E_RNA) where: Base-Base interactions energy: -1129.297 where: short stacking energy: -456.623 Base-Backbone interact. energy: -0.953 local terms energy: -453.921463 where: bonds (distance) C4'-P energy: -77.806 bonds (distance) P-C4' energy: -87.255 flat angles C4'-P-C4' energy: -92.667 flat angles P-C4'-P energy: -64.396 tors. eta vs tors. theta energy: -131.797 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1572.639812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.639812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.157606 (E_RNA) where: Base-Base interactions energy: -1158.994 where: short stacking energy: -446.404 Base-Backbone interact. energy: -0.818 local terms energy: -413.345208 where: bonds (distance) C4'-P energy: -68.625 bonds (distance) P-C4' energy: -79.755 flat angles C4'-P-C4' energy: -89.841 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -118.635 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1509.927461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.927461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.772716 (E_RNA) where: Base-Base interactions energy: -1104.368 where: short stacking energy: -444.858 Base-Backbone interact. energy: -1.414 local terms energy: -404.991016 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -78.650 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -62.507 tors. eta vs tors. theta energy: -118.896 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1546.057221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.057221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.924398 (E_RNA) where: Base-Base interactions energy: -1125.833 where: short stacking energy: -430.749 Base-Backbone interact. energy: 1.039 local terms energy: -422.130719 where: bonds (distance) C4'-P energy: -75.779 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -87.711 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -127.019 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1384.911220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.911220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.119348 (E_RNA) where: Base-Base interactions energy: -986.399 where: short stacking energy: -392.035 Base-Backbone interact. energy: -2.443 local terms energy: -399.277071 where: bonds (distance) C4'-P energy: -61.441 bonds (distance) P-C4' energy: -74.007 flat angles C4'-P-C4' energy: -92.994 flat angles P-C4'-P energy: -60.355 tors. eta vs tors. theta energy: -110.480 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1368.018640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.018640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.200968 (E_RNA) where: Base-Base interactions energy: -974.598 where: short stacking energy: -392.770 Base-Backbone interact. energy: -2.243 local terms energy: -392.360170 where: bonds (distance) C4'-P energy: -72.931 bonds (distance) P-C4' energy: -73.697 flat angles C4'-P-C4' energy: -86.399 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -112.113 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1325.365928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.365928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.484903 (E_RNA) where: Base-Base interactions energy: -964.139 where: short stacking energy: -375.829 Base-Backbone interact. energy: 0.804 local terms energy: -363.149800 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -75.002 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -95.445 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1278.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.673408 (E_RNA) where: Base-Base interactions energy: -914.232 where: short stacking energy: -357.350 Base-Backbone interact. energy: -0.444 local terms energy: -367.997588 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -83.900 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -98.581 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1239.455434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.455434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.204398 (E_RNA) where: Base-Base interactions energy: -902.392 where: short stacking energy: -364.995 Base-Backbone interact. energy: -2.070 local terms energy: -338.742367 where: bonds (distance) C4'-P energy: -60.486 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -84.167 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -94.960 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1235.822483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.822483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.298048 (E_RNA) where: Base-Base interactions energy: -906.442 where: short stacking energy: -349.364 Base-Backbone interact. energy: -1.918 local terms energy: -329.937471 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -63.121 flat angles C4'-P-C4' energy: -69.739 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -95.303 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1585.488471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.488471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.276132 (E_RNA) where: Base-Base interactions energy: -1130.231 where: short stacking energy: -461.268 Base-Backbone interact. energy: -1.293 local terms energy: -454.751600 where: bonds (distance) C4'-P energy: -74.809 bonds (distance) P-C4' energy: -81.583 flat angles C4'-P-C4' energy: -94.966 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -137.480 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: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1567.189973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.189973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.783671 (E_RNA) where: Base-Base interactions energy: -1128.193 where: short stacking energy: -452.790 Base-Backbone interact. energy: -1.261 local terms energy: -438.329884 where: bonds (distance) C4'-P energy: -75.316 bonds (distance) P-C4' energy: -88.947 flat angles C4'-P-C4' energy: -95.267 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -125.002 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1505.827897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.827897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.596247 (E_RNA) where: Base-Base interactions energy: -1087.701 where: short stacking energy: -427.178 Base-Backbone interact. energy: -1.239 local terms energy: -417.656531 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -80.122 flat angles C4'-P-C4' energy: -82.854 flat angles P-C4'-P energy: -65.254 tors. eta vs tors. theta energy: -120.298 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1536.922914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.922914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.638136 (E_RNA) where: Base-Base interactions energy: -1107.959 where: short stacking energy: -425.962 Base-Backbone interact. energy: 0.571 local terms energy: -430.250046 where: bonds (distance) C4'-P energy: -73.074 bonds (distance) P-C4' energy: -73.090 flat angles C4'-P-C4' energy: -91.748 flat angles P-C4'-P energy: -66.656 tors. eta vs tors. theta energy: -125.681 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1386.385106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.385106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.848619 (E_RNA) where: Base-Base interactions energy: -999.535 where: short stacking energy: -409.551 Base-Backbone interact. energy: -0.077 local terms energy: -389.236466 where: bonds (distance) C4'-P energy: -70.630 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -116.998 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1361.933391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.933391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.823373 (E_RNA) where: Base-Base interactions energy: -980.021 where: short stacking energy: -401.529 Base-Backbone interact. energy: -0.892 local terms energy: -381.909651 where: bonds (distance) C4'-P energy: -74.904 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -87.300 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -98.419 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1332.641911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.641911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.301811 (E_RNA) where: Base-Base interactions energy: -968.578 where: short stacking energy: -374.706 Base-Backbone interact. energy: -3.093 local terms energy: -362.631267 where: bonds (distance) C4'-P energy: -61.879 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -82.858 flat angles P-C4'-P energy: -60.883 tors. eta vs tors. theta energy: -103.530 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1271.354088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.354088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.262282 (E_RNA) where: Base-Base interactions energy: -918.620 where: short stacking energy: -371.461 Base-Backbone interact. energy: -0.131 local terms energy: -355.511067 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -81.916 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -94.970 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1287.117141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.117141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.337873 (E_RNA) where: Base-Base interactions energy: -930.474 where: short stacking energy: -368.470 Base-Backbone interact. energy: -1.702 local terms energy: -358.161884 where: bonds (distance) C4'-P energy: -71.316 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -77.802 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -99.872 Dist. restrs. and SS energy: 3.221 (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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1230.236894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.236894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.546821 (E_RNA) where: Base-Base interactions energy: -888.329 where: short stacking energy: -357.315 Base-Backbone interact. energy: -1.804 local terms energy: -341.413867 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -60.400 tors. eta vs tors. theta energy: -88.619 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: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1581.252229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.252229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.750711 (E_RNA) where: Base-Base interactions energy: -1135.556 where: short stacking energy: -455.571 Base-Backbone interact. energy: 0.527 local terms energy: -446.721581 where: bonds (distance) C4'-P energy: -81.531 bonds (distance) P-C4' energy: -78.545 flat angles C4'-P-C4' energy: -96.657 flat angles P-C4'-P energy: -63.783 tors. eta vs tors. theta energy: -126.205 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1551.220340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.220340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.115357 (E_RNA) where: Base-Base interactions energy: -1097.269 where: short stacking energy: -437.410 Base-Backbone interact. energy: -2.098 local terms energy: -452.748055 where: bonds (distance) C4'-P energy: -84.858 bonds (distance) P-C4' energy: -85.772 flat angles C4'-P-C4' energy: -91.004 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -125.258 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1565.710202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.710202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.042674 (E_RNA) where: Base-Base interactions energy: -1128.604 where: short stacking energy: -417.499 Base-Backbone interact. energy: 0.058 local terms energy: -438.496710 where: bonds (distance) C4'-P energy: -83.747 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -94.701 flat angles P-C4'-P energy: -64.705 tors. eta vs tors. theta energy: -123.290 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1458.549772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.549772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.285879 (E_RNA) where: Base-Base interactions energy: -1051.994 where: short stacking energy: -420.060 Base-Backbone interact. energy: -0.243 local terms energy: -407.048696 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -79.569 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -60.320 tors. eta vs tors. theta energy: -119.427 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1394.109583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.109583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.870991 (E_RNA) where: Base-Base interactions energy: -1016.700 where: short stacking energy: -410.740 Base-Backbone interact. energy: -0.279 local terms energy: -378.891885 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -81.765 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -106.012 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: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1313.718604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.718604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.025396 (E_RNA) where: Base-Base interactions energy: -950.242 where: short stacking energy: -387.277 Base-Backbone interact. energy: -1.617 local terms energy: -363.166799 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -68.799 flat angles C4'-P-C4' energy: -83.483 flat angles P-C4'-P energy: -54.161 tors. eta vs tors. theta energy: -102.158 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1347.286405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.286405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.798868 (E_RNA) where: Base-Base interactions energy: -961.765 where: short stacking energy: -385.085 Base-Backbone interact. energy: -1.273 local terms energy: -387.761449 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -71.585 flat angles C4'-P-C4' energy: -90.305 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -113.081 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1301.815626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.815626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.218587 (E_RNA) where: Base-Base interactions energy: -928.045 where: short stacking energy: -364.796 Base-Backbone interact. energy: -1.671 local terms energy: -380.503357 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -77.436 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -102.947 Dist. restrs. and SS energy: 8.403 (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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1273.150538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.150538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.632505 (E_RNA) where: Base-Base interactions energy: -891.131 where: short stacking energy: -356.307 Base-Backbone interact. energy: 0.471 local terms energy: -386.366409 where: bonds (distance) C4'-P energy: -72.325 bonds (distance) P-C4' energy: -81.221 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -108.439 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1235.931813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.931813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.731413 (E_RNA) where: Base-Base interactions energy: -912.451 where: short stacking energy: -366.139 Base-Backbone interact. energy: -0.134 local terms energy: -325.146950 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -70.615 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -101.227 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1586.137507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.137507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.967642 (E_RNA) where: Base-Base interactions energy: -1138.922 where: short stacking energy: -444.905 Base-Backbone interact. energy: -1.140 local terms energy: -446.906178 where: bonds (distance) C4'-P energy: -78.459 bonds (distance) P-C4' energy: -87.524 flat angles C4'-P-C4' energy: -98.936 flat angles P-C4'-P energy: -61.373 tors. eta vs tors. theta energy: -120.614 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1561.188121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.188121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.978577 (E_RNA) where: Base-Base interactions energy: -1110.985 where: short stacking energy: -457.464 Base-Backbone interact. energy: -0.692 local terms energy: -450.300978 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -84.040 flat angles C4'-P-C4' energy: -94.763 flat angles P-C4'-P energy: -64.148 tors. eta vs tors. theta energy: -135.014 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1556.441973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.441973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.111582 (E_RNA) where: Base-Base interactions energy: -1124.824 where: short stacking energy: -436.052 Base-Backbone interact. energy: -1.353 local terms energy: -430.935174 where: bonds (distance) C4'-P energy: -80.001 bonds (distance) P-C4' energy: -78.593 flat angles C4'-P-C4' energy: -93.127 flat angles P-C4'-P energy: -60.766 tors. eta vs tors. theta energy: -118.449 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1451.189436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.189436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.228787 (E_RNA) where: Base-Base interactions energy: -1053.742 where: short stacking energy: -413.229 Base-Backbone interact. energy: 0.047 local terms energy: -398.533744 where: bonds (distance) C4'-P energy: -79.521 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -83.128 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -106.685 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1387.043712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.043712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.514182 (E_RNA) where: Base-Base interactions energy: -1011.584 where: short stacking energy: -405.802 Base-Backbone interact. energy: 2.994 local terms energy: -382.924331 where: bonds (distance) C4'-P energy: -67.357 bonds (distance) P-C4' energy: -61.605 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -57.175 tors. eta vs tors. theta energy: -113.376 Dist. restrs. and SS energy: 4.470 (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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1384.660047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.660047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.821477 (E_RNA) where: Base-Base interactions energy: -987.413 where: short stacking energy: -405.508 Base-Backbone interact. energy: -0.620 local terms energy: -399.788223 where: bonds (distance) C4'-P energy: -66.566 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -82.940 flat angles P-C4'-P energy: -64.168 tors. eta vs tors. theta energy: -108.925 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1319.020656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.020656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.387528 (E_RNA) where: Base-Base interactions energy: -955.483 where: short stacking energy: -363.710 Base-Backbone interact. energy: -1.807 local terms energy: -363.097384 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -70.867 flat angles C4'-P-C4' energy: -82.714 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -102.918 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1295.076548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.076548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.897240 (E_RNA) where: Base-Base interactions energy: -944.277 where: short stacking energy: -358.200 Base-Backbone interact. energy: -0.399 local terms energy: -355.220804 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -68.465 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -57.706 tors. eta vs tors. theta energy: -95.501 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1261.234090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.234090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.062975 (E_RNA) where: Base-Base interactions energy: -911.456 where: short stacking energy: -345.256 Base-Backbone interact. energy: 0.361 local terms energy: -354.967278 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -77.192 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -98.216 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1243.387832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.387832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.990282 (E_RNA) where: Base-Base interactions energy: -916.653 where: short stacking energy: -343.354 Base-Backbone interact. energy: -0.448 local terms energy: -327.889694 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -94.164 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1599.338853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.338853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.823989 (E_RNA) where: Base-Base interactions energy: -1148.834 where: short stacking energy: -443.862 Base-Backbone interact. energy: 0.972 local terms energy: -451.961558 where: bonds (distance) C4'-P energy: -85.845 bonds (distance) P-C4' energy: -86.208 flat angles C4'-P-C4' energy: -85.931 flat angles P-C4'-P energy: -67.620 tors. eta vs tors. theta energy: -126.357 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: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1561.628435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.628435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.905112 (E_RNA) where: Base-Base interactions energy: -1116.534 where: short stacking energy: -451.481 Base-Backbone interact. energy: -0.380 local terms energy: -445.991359 where: bonds (distance) C4'-P energy: -81.550 bonds (distance) P-C4' energy: -78.419 flat angles C4'-P-C4' energy: -88.761 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: -124.771 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1564.092402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.092402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.263811 (E_RNA) where: Base-Base interactions energy: -1136.954 where: short stacking energy: -434.348 Base-Backbone interact. energy: -0.779 local terms energy: -427.530637 where: bonds (distance) C4'-P energy: -74.145 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -84.607 flat angles P-C4'-P energy: -64.598 tors. eta vs tors. theta energy: -129.777 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1463.332368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.332368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.413843 (E_RNA) where: Base-Base interactions energy: -1063.804 where: short stacking energy: -414.970 Base-Backbone interact. energy: -1.671 local terms energy: -398.938952 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -73.687 flat angles C4'-P-C4' energy: -91.561 flat angles P-C4'-P energy: -56.411 tors. eta vs tors. theta energy: -113.253 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1378.789259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.789259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.466151 (E_RNA) where: Base-Base interactions energy: -996.922 where: short stacking energy: -403.774 Base-Backbone interact. energy: -1.092 local terms energy: -382.452237 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -84.889 flat angles P-C4'-P energy: -55.158 tors. eta vs tors. theta energy: -116.872 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1345.397729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.397729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.371441 (E_RNA) where: Base-Base interactions energy: -924.001 where: short stacking energy: -373.312 Base-Backbone interact. energy: -0.037 local terms energy: -425.333201 where: bonds (distance) C4'-P energy: -77.926 bonds (distance) P-C4' energy: -84.805 flat angles C4'-P-C4' energy: -92.438 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -110.646 Dist. restrs. and SS energy: 3.974 (S_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: 262 Temperature: 1.200000 Total energy: -1305.639639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.639639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.674128 (E_RNA) where: Base-Base interactions energy: -956.243 where: short stacking energy: -368.922 Base-Backbone interact. energy: -0.701 local terms energy: -349.730440 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -104.156 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: 262 Temperature: 1.250000 Total energy: -1322.971116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.971116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.952497 (E_RNA) where: Base-Base interactions energy: -969.471 where: short stacking energy: -391.112 Base-Backbone interact. energy: 0.350 local terms energy: -360.831377 where: bonds (distance) C4'-P energy: -71.859 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -105.135 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1235.725295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.725295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.004264 (E_RNA) where: Base-Base interactions energy: -886.131 where: short stacking energy: -364.492 Base-Backbone interact. energy: -0.403 local terms energy: -355.469887 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -64.571 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -104.410 Dist. restrs. and SS energy: 6.279 (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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1243.529457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.529457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.236264 (E_RNA) where: Base-Base interactions energy: -915.720 where: short stacking energy: -345.918 Base-Backbone interact. energy: -0.657 local terms energy: -328.858521 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -96.546 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1607.150877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.150877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.829268 (E_RNA) where: Base-Base interactions energy: -1166.604 where: short stacking energy: -444.217 Base-Backbone interact. energy: 0.604 local terms energy: -441.828938 where: bonds (distance) C4'-P energy: -77.050 bonds (distance) P-C4' energy: -92.247 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -62.390 tors. eta vs tors. theta energy: -121.454 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1536.464639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.464639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.708892 (E_RNA) where: Base-Base interactions energy: -1090.168 where: short stacking energy: -443.190 Base-Backbone interact. energy: -2.266 local terms energy: -445.274358 where: bonds (distance) C4'-P energy: -79.381 bonds (distance) P-C4' energy: -78.168 flat angles C4'-P-C4' energy: -94.283 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -129.402 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: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1559.440650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.440650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.311568 (E_RNA) where: Base-Base interactions energy: -1131.412 where: short stacking energy: -419.551 Base-Backbone interact. energy: 1.903 local terms energy: -430.802135 where: bonds (distance) C4'-P energy: -79.537 bonds (distance) P-C4' energy: -83.825 flat angles C4'-P-C4' energy: -86.926 flat angles P-C4'-P energy: -66.049 tors. eta vs tors. theta energy: -114.465 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1442.770734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.770734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.849321 (E_RNA) where: Base-Base interactions energy: -1042.480 where: short stacking energy: -418.253 Base-Backbone interact. energy: 3.113 local terms energy: -404.482043 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -74.931 flat angles C4'-P-C4' energy: -93.571 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -115.939 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1377.553588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.553588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.267393 (E_RNA) where: Base-Base interactions energy: -975.352 where: short stacking energy: -410.427 Base-Backbone interact. energy: -1.642 local terms energy: -404.273209 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -79.200 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -69.917 tors. eta vs tors. theta energy: -115.894 Dist. restrs. and SS energy: 3.714 (S_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: 263 Temperature: 1.150000 Total energy: -1366.788250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.788250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.944190 (E_RNA) where: Base-Base interactions energy: -996.214 where: short stacking energy: -395.526 Base-Backbone interact. energy: 2.123 local terms energy: -373.853384 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -81.183 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -100.471 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1301.782498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.782498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.209208 (E_RNA) where: Base-Base interactions energy: -926.129 where: short stacking energy: -364.675 Base-Backbone interact. energy: -1.390 local terms energy: -375.689968 where: bonds (distance) C4'-P energy: -70.701 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -78.620 flat angles P-C4'-P energy: -51.787 tors. eta vs tors. theta energy: -102.901 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1310.441300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.441300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.277935 (E_RNA) where: Base-Base interactions energy: -932.155 where: short stacking energy: -380.320 Base-Backbone interact. energy: -1.253 local terms energy: -380.870490 where: bonds (distance) C4'-P energy: -65.994 bonds (distance) P-C4' energy: -76.022 flat angles C4'-P-C4' energy: -88.026 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -96.925 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1224.839675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.839675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.793378 (E_RNA) where: Base-Base interactions energy: -875.056 where: short stacking energy: -340.347 Base-Backbone interact. energy: -1.648 local terms energy: -355.089779 where: bonds (distance) C4'-P energy: -63.943 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -82.788 flat angles P-C4'-P energy: -63.127 tors. eta vs tors. theta energy: -84.073 Dist. restrs. and SS energy: 6.954 (S_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: 263 Temperature: 1.350000 Total energy: -1240.309437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.309437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.582317 (E_RNA) where: Base-Base interactions energy: -882.964 where: short stacking energy: -346.624 Base-Backbone interact. energy: -2.123 local terms energy: -358.495907 where: bonds (distance) C4'-P energy: -74.044 bonds (distance) P-C4' energy: -72.233 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -96.802 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1612.265529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.265529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.350288 (E_RNA) where: Base-Base interactions energy: -1151.652 where: short stacking energy: -453.704 Base-Backbone interact. energy: -0.851 local terms energy: -460.847751 where: bonds (distance) C4'-P energy: -82.204 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -97.992 flat angles P-C4'-P energy: -71.174 tors. eta vs tors. theta energy: -127.721 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1534.318667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.318667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.869422 (E_RNA) where: Base-Base interactions energy: -1093.021 where: short stacking energy: -450.271 Base-Backbone interact. energy: -1.198 local terms energy: -441.651044 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -77.126 flat angles C4'-P-C4' energy: -92.625 flat angles P-C4'-P energy: -69.479 tors. eta vs tors. theta energy: -129.447 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: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1559.009591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.009591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.316292 (E_RNA) where: Base-Base interactions energy: -1146.467 where: short stacking energy: -449.404 Base-Backbone interact. energy: -0.006 local terms energy: -413.842678 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -84.497 flat angles P-C4'-P energy: -66.290 tors. eta vs tors. theta energy: -126.307 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1446.497097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.497097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.828310 (E_RNA) where: Base-Base interactions energy: -1052.410 where: short stacking energy: -409.662 Base-Backbone interact. energy: -2.437 local terms energy: -392.981470 where: bonds (distance) C4'-P energy: -62.465 bonds (distance) P-C4' energy: -75.728 flat angles C4'-P-C4' energy: -94.741 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -105.336 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1378.003601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.003601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.792224 (E_RNA) where: Base-Base interactions energy: -983.306 where: short stacking energy: -395.794 Base-Backbone interact. energy: -1.337 local terms energy: -396.149805 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -71.266 flat angles C4'-P-C4' energy: -81.284 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -118.064 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1350.965492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.965492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.139971 (E_RNA) where: Base-Base interactions energy: -964.775 where: short stacking energy: -394.163 Base-Backbone interact. energy: 1.365 local terms energy: -395.729622 where: bonds (distance) C4'-P energy: -65.554 bonds (distance) P-C4' energy: -68.748 flat angles C4'-P-C4' energy: -92.339 flat angles P-C4'-P energy: -63.291 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1292.724929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.724929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.366054 (E_RNA) where: Base-Base interactions energy: -925.175 where: short stacking energy: -368.225 Base-Backbone interact. energy: 0.033 local terms energy: -371.223837 where: bonds (distance) C4'-P energy: -68.929 bonds (distance) P-C4' energy: -80.406 flat angles C4'-P-C4' energy: -78.024 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -99.833 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1282.614549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.614549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.296460 (E_RNA) where: Base-Base interactions energy: -943.606 where: short stacking energy: -361.750 Base-Backbone interact. energy: -2.187 local terms energy: -337.503158 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -89.503 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -96.160 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1268.222558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.222558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.036386 (E_RNA) where: Base-Base interactions energy: -896.030 where: short stacking energy: -348.484 Base-Backbone interact. energy: -0.542 local terms energy: -374.464363 where: bonds (distance) C4'-P energy: -77.087 bonds (distance) P-C4' energy: -63.688 flat angles C4'-P-C4' energy: -86.522 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -94.259 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1223.375233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.375233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.474906 (E_RNA) where: Base-Base interactions energy: -878.194 where: short stacking energy: -360.128 Base-Backbone interact. energy: 1.526 local terms energy: -349.807649 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -81.364 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -94.193 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1619.250971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.250971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.173072 (E_RNA) where: Base-Base interactions energy: -1170.640 where: short stacking energy: -451.225 Base-Backbone interact. energy: -1.034 local terms energy: -448.499340 where: bonds (distance) C4'-P energy: -84.795 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -95.568 flat angles P-C4'-P energy: -68.149 tors. eta vs tors. theta energy: -126.358 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1591.257239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.257239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.973542 (E_RNA) where: Base-Base interactions energy: -1138.385 where: short stacking energy: -461.793 Base-Backbone interact. energy: -1.319 local terms energy: -452.269398 where: bonds (distance) C4'-P energy: -75.894 bonds (distance) P-C4' energy: -79.688 flat angles C4'-P-C4' energy: -97.521 flat angles P-C4'-P energy: -67.389 tors. eta vs tors. theta energy: -131.777 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1522.123416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.123416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.385342 (E_RNA) where: Base-Base interactions energy: -1072.129 where: short stacking energy: -428.138 Base-Backbone interact. energy: -2.810 local terms energy: -448.446655 where: bonds (distance) C4'-P energy: -73.962 bonds (distance) P-C4' energy: -83.402 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -64.331 tors. eta vs tors. theta energy: -133.071 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1487.050722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.050722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.872041 (E_RNA) where: Base-Base interactions energy: -1050.336 where: short stacking energy: -410.504 Base-Backbone interact. energy: -2.775 local terms energy: -434.761482 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -93.933 flat angles P-C4'-P energy: -60.169 tors. eta vs tors. theta energy: -129.987 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1406.856855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.856855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.185555 (E_RNA) where: Base-Base interactions energy: -1012.690 where: short stacking energy: -409.435 Base-Backbone interact. energy: -0.159 local terms energy: -397.336166 where: bonds (distance) C4'-P energy: -67.115 bonds (distance) P-C4' energy: -80.818 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -116.120 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1362.280887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.280887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.589438 (E_RNA) where: Base-Base interactions energy: -995.502 where: short stacking energy: -421.892 Base-Backbone interact. energy: -1.573 local terms energy: -370.514086 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -65.455 flat angles C4'-P-C4' energy: -86.302 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -111.838 Dist. restrs. and SS energy: 5.309 (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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1342.573412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.573412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.473087 (E_RNA) where: Base-Base interactions energy: -976.834 where: short stacking energy: -392.780 Base-Backbone interact. energy: -2.034 local terms energy: -368.604381 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -112.021 Dist. restrs. and SS energy: 4.900 (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: 265 Temperature: 1.250000 Total energy: -1279.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.147558 (E_RNA) where: Base-Base interactions energy: -935.463 where: short stacking energy: -381.854 Base-Backbone interact. energy: 1.287 local terms energy: -346.971658 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -70.093 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -101.840 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1236.636476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.636476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.186064 (E_RNA) where: Base-Base interactions energy: -877.179 where: short stacking energy: -346.375 Base-Backbone interact. energy: -0.980 local terms energy: -362.026752 where: bonds (distance) C4'-P energy: -75.991 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -73.930 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -98.831 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1239.873697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.873697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.538694 (E_RNA) where: Base-Base interactions energy: -892.196 where: short stacking energy: -360.792 Base-Backbone interact. energy: -0.511 local terms energy: -353.831500 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -62.890 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -97.629 Dist. restrs. and SS energy: 6.665 (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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1621.768357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.768357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.212052 (E_RNA) where: Base-Base interactions energy: -1166.453 where: short stacking energy: -448.089 Base-Backbone interact. energy: -1.253 local terms energy: -454.506530 where: bonds (distance) C4'-P energy: -80.748 bonds (distance) P-C4' energy: -82.054 flat angles C4'-P-C4' energy: -97.074 flat angles P-C4'-P energy: -68.660 tors. eta vs tors. theta energy: -125.970 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1588.971294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.971294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.222784 (E_RNA) where: Base-Base interactions energy: -1153.722 where: short stacking energy: -449.013 Base-Backbone interact. energy: -0.931 local terms energy: -435.570141 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -82.419 flat angles C4'-P-C4' energy: -97.000 flat angles P-C4'-P energy: -66.652 tors. eta vs tors. theta energy: -125.694 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1518.599904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.599904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.617747 (E_RNA) where: Base-Base interactions energy: -1084.851 where: short stacking energy: -440.543 Base-Backbone interact. energy: -0.492 local terms energy: -434.274484 where: bonds (distance) C4'-P energy: -70.575 bonds (distance) P-C4' energy: -81.233 flat angles C4'-P-C4' energy: -95.030 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -130.041 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1463.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.046015 (E_RNA) where: Base-Base interactions energy: -1052.269 where: short stacking energy: -420.054 Base-Backbone interact. energy: -2.394 local terms energy: -410.382815 where: bonds (distance) C4'-P energy: -68.078 bonds (distance) P-C4' energy: -77.595 flat angles C4'-P-C4' energy: -83.729 flat angles P-C4'-P energy: -64.811 tors. eta vs tors. theta energy: -116.170 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1416.166336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.166336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.275934 (E_RNA) where: Base-Base interactions energy: -1011.028 where: short stacking energy: -421.330 Base-Backbone interact. energy: -1.026 local terms energy: -407.221175 where: bonds (distance) C4'-P energy: -78.780 bonds (distance) P-C4' energy: -66.981 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -56.541 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1373.855051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.855051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.730546 (E_RNA) where: Base-Base interactions energy: -998.894 where: short stacking energy: -401.195 Base-Backbone interact. energy: -1.146 local terms energy: -376.690993 where: bonds (distance) C4'-P energy: -69.843 bonds (distance) P-C4' energy: -65.011 flat angles C4'-P-C4' energy: -78.481 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -112.368 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1312.978441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.978441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.149931 (E_RNA) where: Base-Base interactions energy: -928.120 where: short stacking energy: -381.716 Base-Backbone interact. energy: -1.709 local terms energy: -389.320631 where: bonds (distance) C4'-P energy: -72.210 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -80.649 flat angles P-C4'-P energy: -59.055 tors. eta vs tors. theta energy: -112.127 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1283.633378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.633378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.818558 (E_RNA) where: Base-Base interactions energy: -914.625 where: short stacking energy: -368.341 Base-Backbone interact. energy: -1.315 local terms energy: -371.878683 where: bonds (distance) C4'-P energy: -71.671 bonds (distance) P-C4' energy: -70.649 flat angles C4'-P-C4' energy: -85.127 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -101.222 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1253.985843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.985843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.063148 (E_RNA) where: Base-Base interactions energy: -893.216 where: short stacking energy: -343.586 Base-Backbone interact. energy: 1.309 local terms energy: -363.156457 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -79.101 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -90.112 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1192.035248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.035248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.627000 (E_RNA) where: Base-Base interactions energy: -847.556 where: short stacking energy: -332.868 Base-Backbone interact. energy: 1.340 local terms energy: -348.411350 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -72.882 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1604.641471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.641471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.072620 (E_RNA) where: Base-Base interactions energy: -1169.624 where: short stacking energy: -454.843 Base-Backbone interact. energy: 0.028 local terms energy: -435.476940 where: bonds (distance) C4'-P energy: -76.758 bonds (distance) P-C4' energy: -79.207 flat angles C4'-P-C4' energy: -94.579 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -130.710 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1557.931446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.931446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.882960 (E_RNA) where: Base-Base interactions energy: -1109.514 where: short stacking energy: -452.194 Base-Backbone interact. energy: -0.726 local terms energy: -448.643689 where: bonds (distance) C4'-P energy: -79.197 bonds (distance) P-C4' energy: -75.969 flat angles C4'-P-C4' energy: -88.402 flat angles P-C4'-P energy: -70.908 tors. eta vs tors. theta energy: -134.168 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1548.113870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.113870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.355718 (E_RNA) where: Base-Base interactions energy: -1126.197 where: short stacking energy: -430.644 Base-Backbone interact. energy: 1.547 local terms energy: -424.705941 where: bonds (distance) C4'-P energy: -83.201 bonds (distance) P-C4' energy: -66.615 flat angles C4'-P-C4' energy: -89.819 flat angles P-C4'-P energy: -62.037 tors. eta vs tors. theta energy: -123.033 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1442.485865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.485865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.919995 (E_RNA) where: Base-Base interactions energy: -1031.715 where: short stacking energy: -422.105 Base-Backbone interact. energy: 1.154 local terms energy: -419.359312 where: bonds (distance) C4'-P energy: -69.919 bonds (distance) P-C4' energy: -78.835 flat angles C4'-P-C4' energy: -87.748 flat angles P-C4'-P energy: -61.456 tors. eta vs tors. theta energy: -121.402 Dist. restrs. and SS energy: 7.434 (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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1384.891428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.891428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.814611 (E_RNA) where: Base-Base interactions energy: -992.758 where: short stacking energy: -369.883 Base-Backbone interact. energy: -1.166 local terms energy: -391.890531 where: bonds (distance) C4'-P energy: -81.751 bonds (distance) P-C4' energy: -76.362 flat angles C4'-P-C4' energy: -79.567 flat angles P-C4'-P energy: -53.342 tors. eta vs tors. theta energy: -100.868 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1366.486426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.486426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.972127 (E_RNA) where: Base-Base interactions energy: -972.303 where: short stacking energy: -405.396 Base-Backbone interact. energy: 0.061 local terms energy: -400.729641 where: bonds (distance) C4'-P energy: -65.372 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -80.649 flat angles P-C4'-P energy: -64.803 tors. eta vs tors. theta energy: -120.024 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1315.986287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.986287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.460642 (E_RNA) where: Base-Base interactions energy: -957.960 where: short stacking energy: -399.551 Base-Backbone interact. energy: -1.942 local terms energy: -362.558710 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -104.668 Dist. restrs. and SS energy: 6.474 (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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1306.412600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.412600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.471838 (E_RNA) where: Base-Base interactions energy: -923.292 where: short stacking energy: -365.960 Base-Backbone interact. energy: -4.269 local terms energy: -382.910526 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -76.667 flat angles C4'-P-C4' energy: -79.292 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -101.274 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1282.395191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.395191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.952594 (E_RNA) where: Base-Base interactions energy: -933.613 where: short stacking energy: -377.400 Base-Backbone interact. energy: 0.220 local terms energy: -350.559468 where: bonds (distance) C4'-P energy: -67.891 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -79.097 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -100.816 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1192.155025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.155025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.567421 (E_RNA) where: Base-Base interactions energy: -855.762 where: short stacking energy: -322.894 Base-Backbone interact. energy: -0.785 local terms energy: -341.020825 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -74.175 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -96.077 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1618.565228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.565228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.235635 (E_RNA) where: Base-Base interactions energy: -1158.600 where: short stacking energy: -464.312 Base-Backbone interact. energy: -0.913 local terms energy: -459.722353 where: bonds (distance) C4'-P energy: -80.122 bonds (distance) P-C4' energy: -84.082 flat angles C4'-P-C4' energy: -97.396 flat angles P-C4'-P energy: -68.967 tors. eta vs tors. theta energy: -129.155 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1556.346758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.346758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.618896 (E_RNA) where: Base-Base interactions energy: -1108.838 where: short stacking energy: -452.491 Base-Backbone interact. energy: -0.894 local terms energy: -447.234671 where: bonds (distance) C4'-P energy: -75.672 bonds (distance) P-C4' energy: -71.075 flat angles C4'-P-C4' energy: -97.785 flat angles P-C4'-P energy: -64.208 tors. eta vs tors. theta energy: -138.495 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1559.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.361071 (E_RNA) where: Base-Base interactions energy: -1132.263 where: short stacking energy: -437.515 Base-Backbone interact. energy: -0.422 local terms energy: -427.676167 where: bonds (distance) C4'-P energy: -78.042 bonds (distance) P-C4' energy: -85.756 flat angles C4'-P-C4' energy: -85.520 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -123.648 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1447.456825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.456825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.222244 (E_RNA) where: Base-Base interactions energy: -1033.729 where: short stacking energy: -404.198 Base-Backbone interact. energy: 0.942 local terms energy: -418.434583 where: bonds (distance) C4'-P energy: -67.587 bonds (distance) P-C4' energy: -81.965 flat angles C4'-P-C4' energy: -87.761 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -117.884 Dist. restrs. and SS energy: 3.765 (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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1393.763070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.763070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.151698 (E_RNA) where: Base-Base interactions energy: -987.556 where: short stacking energy: -417.960 Base-Backbone interact. energy: -1.613 local terms energy: -406.982054 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -89.476 flat angles P-C4'-P energy: -57.801 tors. eta vs tors. theta energy: -117.703 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1369.588653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.588653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.105219 (E_RNA) where: Base-Base interactions energy: -986.569 where: short stacking energy: -387.869 Base-Backbone interact. energy: 0.104 local terms energy: -385.639565 where: bonds (distance) C4'-P energy: -70.716 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -83.086 flat angles P-C4'-P energy: -58.386 tors. eta vs tors. theta energy: -102.661 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1302.970891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.970891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.509691 (E_RNA) where: Base-Base interactions energy: -931.612 where: short stacking energy: -372.417 Base-Backbone interact. energy: -1.752 local terms energy: -375.145656 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -75.326 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -63.220 tors. eta vs tors. theta energy: -102.707 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1294.662818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.662818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.942448 (E_RNA) where: Base-Base interactions energy: -918.816 where: short stacking energy: -370.887 Base-Backbone interact. energy: 1.746 local terms energy: -380.872191 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -75.544 flat angles C4'-P-C4' energy: -84.563 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -104.385 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1279.155445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.155445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.164592 (E_RNA) where: Base-Base interactions energy: -940.448 where: short stacking energy: -370.799 Base-Backbone interact. energy: -2.298 local terms energy: -340.417834 where: bonds (distance) C4'-P energy: -70.226 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -72.928 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -96.897 Dist. restrs. and SS energy: 4.009 (S_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: 268 Temperature: 1.350000 Total energy: -1234.184040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.184040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.303690 (E_RNA) where: Base-Base interactions energy: -898.901 where: short stacking energy: -369.665 Base-Backbone interact. energy: 3.370 local terms energy: -345.399029 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -105.533 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1604.824506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.824506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.645900 (E_RNA) where: Base-Base interactions energy: -1154.105 where: short stacking energy: -457.323 Base-Backbone interact. energy: -2.362 local terms energy: -449.179504 where: bonds (distance) C4'-P energy: -81.566 bonds (distance) P-C4' energy: -87.730 flat angles C4'-P-C4' energy: -86.449 flat angles P-C4'-P energy: -60.260 tors. eta vs tors. theta energy: -133.174 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: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1590.627023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.627023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.418140 (E_RNA) where: Base-Base interactions energy: -1146.593 where: short stacking energy: -447.286 Base-Backbone interact. energy: -0.398 local terms energy: -444.426521 where: bonds (distance) C4'-P energy: -76.869 bonds (distance) P-C4' energy: -79.866 flat angles C4'-P-C4' energy: -86.674 flat angles P-C4'-P energy: -66.425 tors. eta vs tors. theta energy: -134.593 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1531.287345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.287345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.223285 (E_RNA) where: Base-Base interactions energy: -1091.097 where: short stacking energy: -432.263 Base-Backbone interact. energy: -1.933 local terms energy: -439.193490 where: bonds (distance) C4'-P energy: -81.439 bonds (distance) P-C4' energy: -83.585 flat angles C4'-P-C4' energy: -90.082 flat angles P-C4'-P energy: -58.024 tors. eta vs tors. theta energy: -126.065 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1449.876007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.876007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.655226 (E_RNA) where: Base-Base interactions energy: -1030.136 where: short stacking energy: -427.463 Base-Backbone interact. energy: 1.398 local terms energy: -421.917143 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -94.375 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -123.200 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1389.134749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.134749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.343991 (E_RNA) where: Base-Base interactions energy: -994.754 where: short stacking energy: -391.650 Base-Backbone interact. energy: -2.325 local terms energy: -398.264813 where: bonds (distance) C4'-P energy: -77.470 bonds (distance) P-C4' energy: -66.553 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -57.261 tors. eta vs tors. theta energy: -113.894 Dist. restrs. and SS energy: 6.209 (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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1380.634736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.634736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.194410 (E_RNA) where: Base-Base interactions energy: -1001.961 where: short stacking energy: -399.497 Base-Backbone interact. energy: 1.769 local terms energy: -382.002085 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -86.115 flat angles P-C4'-P energy: -58.913 tors. eta vs tors. theta energy: -106.279 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1324.890768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.890768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.481320 (E_RNA) where: Base-Base interactions energy: -966.452 where: short stacking energy: -396.788 Base-Backbone interact. energy: 0.422 local terms energy: -364.450770 where: bonds (distance) C4'-P energy: -71.835 bonds (distance) P-C4' energy: -74.215 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -109.145 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1265.696011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.696011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.061324 (E_RNA) where: Base-Base interactions energy: -911.691 where: short stacking energy: -370.926 Base-Backbone interact. energy: -1.031 local terms energy: -355.339402 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -93.035 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -91.528 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1255.607633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.607633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.962607 (E_RNA) where: Base-Base interactions energy: -909.469 where: short stacking energy: -347.266 Base-Backbone interact. energy: -2.114 local terms energy: -345.380034 where: bonds (distance) C4'-P energy: -70.226 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -79.912 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -98.859 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1210.302587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.302587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.747458 (E_RNA) where: Base-Base interactions energy: -899.106 where: short stacking energy: -343.321 Base-Backbone interact. energy: 1.955 local terms energy: -318.596525 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -89.778 Dist. restrs. and SS energy: 5.445 (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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1597.478583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.478583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.994001 (E_RNA) where: Base-Base interactions energy: -1141.852 where: short stacking energy: -442.027 Base-Backbone interact. energy: -2.520 local terms energy: -453.622326 where: bonds (distance) C4'-P energy: -87.541 bonds (distance) P-C4' energy: -81.246 flat angles C4'-P-C4' energy: -88.829 flat angles P-C4'-P energy: -67.532 tors. eta vs tors. theta energy: -128.475 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1580.090317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.090317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.903320 (E_RNA) where: Base-Base interactions energy: -1130.156 where: short stacking energy: -446.593 Base-Backbone interact. energy: -0.620 local terms energy: -450.127418 where: bonds (distance) C4'-P energy: -80.544 bonds (distance) P-C4' energy: -81.489 flat angles C4'-P-C4' energy: -89.006 flat angles P-C4'-P energy: -67.175 tors. eta vs tors. theta energy: -131.914 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1546.028890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.028890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.776027 (E_RNA) where: Base-Base interactions energy: -1125.161 where: short stacking energy: -450.718 Base-Backbone interact. energy: -0.622 local terms energy: -420.993377 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -88.782 flat angles C4'-P-C4' energy: -94.618 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -125.519 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: 270 Temperature: 1.050000 Total energy: -1452.626356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.626356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.250211 (E_RNA) where: Base-Base interactions energy: -1038.922 where: short stacking energy: -422.800 Base-Backbone interact. energy: -0.832 local terms energy: -415.497124 where: bonds (distance) C4'-P energy: -71.439 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -91.368 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -123.720 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1396.828493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.828493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.097064 (E_RNA) where: Base-Base interactions energy: -998.233 where: short stacking energy: -389.413 Base-Backbone interact. energy: -0.874 local terms energy: -398.990128 where: bonds (distance) C4'-P energy: -75.062 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -81.960 flat angles P-C4'-P energy: -63.734 tors. eta vs tors. theta energy: -110.270 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1375.811365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.811365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.643696 (E_RNA) where: Base-Base interactions energy: -984.509 where: short stacking energy: -404.964 Base-Backbone interact. energy: -0.687 local terms energy: -394.447899 where: bonds (distance) C4'-P energy: -73.003 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -81.601 flat angles P-C4'-P energy: -56.232 tors. eta vs tors. theta energy: -108.221 Dist. restrs. and SS energy: 3.832 (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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1323.473465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.473465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.214861 (E_RNA) where: Base-Base interactions energy: -971.767 where: short stacking energy: -377.154 Base-Backbone interact. energy: -1.598 local terms energy: -354.849864 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -79.788 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -115.606 Dist. restrs. and SS energy: 4.741 (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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1272.990008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.990008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.301695 (E_RNA) where: Base-Base interactions energy: -913.321 where: short stacking energy: -366.927 Base-Backbone interact. energy: -0.709 local terms energy: -361.272099 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -79.219 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -101.022 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1239.345229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.345229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.734148 (E_RNA) where: Base-Base interactions energy: -902.311 where: short stacking energy: -353.858 Base-Backbone interact. energy: -1.614 local terms energy: -338.809472 where: bonds (distance) C4'-P energy: -61.973 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -67.333 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -100.016 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1238.146622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.146622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.205531 (E_RNA) where: Base-Base interactions energy: -904.941 where: short stacking energy: -353.476 Base-Backbone interact. energy: 1.413 local terms energy: -335.677628 where: bonds (distance) C4'-P energy: -75.548 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -92.015 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1597.419882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.419882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.850739 (E_RNA) where: Base-Base interactions energy: -1157.554 where: short stacking energy: -446.161 Base-Backbone interact. energy: -2.680 local terms energy: -437.616340 where: bonds (distance) C4'-P energy: -78.694 bonds (distance) P-C4' energy: -77.158 flat angles C4'-P-C4' energy: -91.923 flat angles P-C4'-P energy: -65.081 tors. eta vs tors. theta energy: -124.761 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1582.587734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.587734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.989461 (E_RNA) where: Base-Base interactions energy: -1133.900 where: short stacking energy: -447.540 Base-Backbone interact. energy: -0.776 local terms energy: -448.313716 where: bonds (distance) C4'-P energy: -80.164 bonds (distance) P-C4' energy: -78.071 flat angles C4'-P-C4' energy: -97.398 flat angles P-C4'-P energy: -60.796 tors. eta vs tors. theta energy: -131.885 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: 271 Temperature: 1.000000 Total energy: -1520.290748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.290748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.672107 (E_RNA) where: Base-Base interactions energy: -1085.052 where: short stacking energy: -442.916 Base-Backbone interact. energy: -1.361 local terms energy: -435.258708 where: bonds (distance) C4'-P energy: -77.813 bonds (distance) P-C4' energy: -82.536 flat angles C4'-P-C4' energy: -93.051 flat angles P-C4'-P energy: -61.907 tors. eta vs tors. theta energy: -119.951 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1473.076459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.076459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.678932 (E_RNA) where: Base-Base interactions energy: -1048.879 where: short stacking energy: -424.937 Base-Backbone interact. energy: -0.589 local terms energy: -426.211265 where: bonds (distance) C4'-P energy: -69.464 bonds (distance) P-C4' energy: -73.640 flat angles C4'-P-C4' energy: -97.755 flat angles P-C4'-P energy: -60.976 tors. eta vs tors. theta energy: -124.377 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1397.710251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.710251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.305631 (E_RNA) where: Base-Base interactions energy: -997.653 where: short stacking energy: -388.950 Base-Backbone interact. energy: -1.408 local terms energy: -399.244137 where: bonds (distance) C4'-P energy: -72.435 bonds (distance) P-C4' energy: -85.408 flat angles C4'-P-C4' energy: -85.170 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -108.701 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1338.024923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.024923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.803150 (E_RNA) where: Base-Base interactions energy: -962.388 where: short stacking energy: -377.735 Base-Backbone interact. energy: -1.019 local terms energy: -378.396125 where: bonds (distance) C4'-P energy: -75.087 bonds (distance) P-C4' energy: -65.938 flat angles C4'-P-C4' energy: -82.105 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -97.609 Dist. restrs. and SS energy: 3.778 (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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1322.757719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.757719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.878926 (E_RNA) where: Base-Base interactions energy: -974.320 where: short stacking energy: -388.249 Base-Backbone interact. energy: -1.122 local terms energy: -350.437132 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -81.676 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -105.388 Dist. restrs. and SS energy: 3.121 (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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1282.766452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.766452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.316868 (E_RNA) where: Base-Base interactions energy: -936.335 where: short stacking energy: -366.442 Base-Backbone interact. energy: 1.283 local terms energy: -353.264460 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -83.026 flat angles P-C4'-P energy: -54.298 tors. eta vs tors. theta energy: -98.644 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1206.320439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.320439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.447974 (E_RNA) where: Base-Base interactions energy: -874.429 where: short stacking energy: -352.470 Base-Backbone interact. energy: -1.257 local terms energy: -334.761989 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -71.052 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 4.128 (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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1220.653556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.653556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.402792 (E_RNA) where: Base-Base interactions energy: -902.691 where: short stacking energy: -346.982 Base-Backbone interact. energy: -2.013 local terms energy: -317.699113 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1598.361195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.361195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.719407 (E_RNA) where: Base-Base interactions energy: -1149.879 where: short stacking energy: -452.458 Base-Backbone interact. energy: 1.527 local terms energy: -450.367083 where: bonds (distance) C4'-P energy: -74.032 bonds (distance) P-C4' energy: -86.193 flat angles C4'-P-C4' energy: -92.717 flat angles P-C4'-P energy: -65.071 tors. eta vs tors. theta energy: -132.354 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1554.466731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.466731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.477140 (E_RNA) where: Base-Base interactions energy: -1139.924 where: short stacking energy: -441.392 Base-Backbone interact. energy: -1.443 local terms energy: -414.110647 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -79.355 flat angles C4'-P-C4' energy: -86.472 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -120.122 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1516.976404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.976404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.430114 (E_RNA) where: Base-Base interactions energy: -1073.401 where: short stacking energy: -443.213 Base-Backbone interact. energy: -3.049 local terms energy: -441.979907 where: bonds (distance) C4'-P energy: -80.860 bonds (distance) P-C4' energy: -81.391 flat angles C4'-P-C4' energy: -91.879 flat angles P-C4'-P energy: -62.348 tors. eta vs tors. theta energy: -125.502 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1425.358422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.358422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.413605 (E_RNA) where: Base-Base interactions energy: -1034.966 where: short stacking energy: -423.276 Base-Backbone interact. energy: -0.649 local terms energy: -393.798621 where: bonds (distance) C4'-P energy: -64.305 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -89.062 flat angles P-C4'-P energy: -59.296 tors. eta vs tors. theta energy: -115.855 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1366.696072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.696072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.963661 (E_RNA) where: Base-Base interactions energy: -969.407 where: short stacking energy: -384.659 Base-Backbone interact. energy: -2.063 local terms energy: -397.493564 where: bonds (distance) C4'-P energy: -73.539 bonds (distance) P-C4' energy: -72.404 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -106.950 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1372.846778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.846778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.006009 (E_RNA) where: Base-Base interactions energy: -981.387 where: short stacking energy: -378.139 Base-Backbone interact. energy: -1.724 local terms energy: -390.894584 where: bonds (distance) C4'-P energy: -63.841 bonds (distance) P-C4' energy: -87.810 flat angles C4'-P-C4' energy: -90.116 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -101.002 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1312.831830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.831830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.311997 (E_RNA) where: Base-Base interactions energy: -937.503 where: short stacking energy: -383.099 Base-Backbone interact. energy: 2.287 local terms energy: -383.096907 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -103.545 Dist. restrs. and SS energy: 5.480 (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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1285.121179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.121179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.428378 (E_RNA) where: Base-Base interactions energy: -948.401 where: short stacking energy: -373.973 Base-Backbone interact. energy: -0.786 local terms energy: -342.241262 where: bonds (distance) C4'-P energy: -64.292 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -101.509 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1256.923879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.923879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.916583 (E_RNA) where: Base-Base interactions energy: -905.630 where: short stacking energy: -359.148 Base-Backbone interact. energy: 0.485 local terms energy: -353.771836 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -66.501 flat angles C4'-P-C4' energy: -81.824 flat angles P-C4'-P energy: -57.479 tors. eta vs tors. theta energy: -92.147 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1196.212877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.212877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.978456 (E_RNA) where: Base-Base interactions energy: -865.158 where: short stacking energy: -334.568 Base-Backbone interact. energy: -0.350 local terms energy: -333.469695 where: bonds (distance) C4'-P energy: -58.783 bonds (distance) P-C4' energy: -73.643 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -91.832 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1575.009427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.009427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.397985 (E_RNA) where: Base-Base interactions energy: -1126.622 where: short stacking energy: -441.034 Base-Backbone interact. energy: 0.570 local terms energy: -449.346062 where: bonds (distance) C4'-P energy: -90.611 bonds (distance) P-C4' energy: -78.405 flat angles C4'-P-C4' energy: -93.179 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -129.940 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1558.296923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.296923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.951379 (E_RNA) where: Base-Base interactions energy: -1102.681 where: short stacking energy: -438.928 Base-Backbone interact. energy: -1.449 local terms energy: -454.821958 where: bonds (distance) C4'-P energy: -82.064 bonds (distance) P-C4' energy: -85.842 flat angles C4'-P-C4' energy: -93.631 flat angles P-C4'-P energy: -62.324 tors. eta vs tors. theta energy: -130.961 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1531.384678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.384678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.418411 (E_RNA) where: Base-Base interactions energy: -1124.720 where: short stacking energy: -424.947 Base-Backbone interact. energy: 0.249 local terms energy: -407.947787 where: bonds (distance) C4'-P energy: -70.278 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -89.383 flat angles P-C4'-P energy: -59.277 tors. eta vs tors. theta energy: -116.355 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1441.339668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.339668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.304186 (E_RNA) where: Base-Base interactions energy: -1031.526 where: short stacking energy: -430.735 Base-Backbone interact. energy: -1.264 local terms energy: -409.514922 where: bonds (distance) C4'-P energy: -78.401 bonds (distance) P-C4' energy: -65.709 flat angles C4'-P-C4' energy: -91.807 flat angles P-C4'-P energy: -58.652 tors. eta vs tors. theta energy: -114.945 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1444.024743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.024743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.708658 (E_RNA) where: Base-Base interactions energy: -1025.938 where: short stacking energy: -420.425 Base-Backbone interact. energy: -0.940 local terms energy: -418.830638 where: bonds (distance) C4'-P energy: -75.124 bonds (distance) P-C4' energy: -75.301 flat angles C4'-P-C4' energy: -91.557 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -120.570 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1340.357554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.357554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.172774 (E_RNA) where: Base-Base interactions energy: -974.512 where: short stacking energy: -392.755 Base-Backbone interact. energy: 0.169 local terms energy: -370.829322 where: bonds (distance) C4'-P energy: -68.494 bonds (distance) P-C4' energy: -68.389 flat angles C4'-P-C4' energy: -74.521 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -108.080 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1314.326346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.326346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.577680 (E_RNA) where: Base-Base interactions energy: -945.076 where: short stacking energy: -375.010 Base-Backbone interact. energy: 0.085 local terms energy: -372.585822 where: bonds (distance) C4'-P energy: -68.159 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -80.559 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -111.027 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1307.832776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.832776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.470166 (E_RNA) where: Base-Base interactions energy: -917.103 where: short stacking energy: -371.277 Base-Backbone interact. energy: -1.937 local terms energy: -390.430420 where: bonds (distance) C4'-P energy: -85.472 bonds (distance) P-C4' energy: -72.796 flat angles C4'-P-C4' energy: -84.699 flat angles P-C4'-P energy: -56.177 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1250.391703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.391703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.946644 (E_RNA) where: Base-Base interactions energy: -929.863 where: short stacking energy: -368.807 Base-Backbone interact. energy: -1.881 local terms energy: -324.202649 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -75.857 flat angles P-C4'-P energy: -54.093 tors. eta vs tors. theta energy: -85.555 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1184.612667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.612667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.272589 (E_RNA) where: Base-Base interactions energy: -861.164 where: short stacking energy: -342.793 Base-Backbone interact. energy: -0.065 local terms energy: -328.044011 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -76.438 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -83.124 Dist. restrs. and SS energy: 4.660 (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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1563.292097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.292097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.848395 (E_RNA) where: Base-Base interactions energy: -1110.439 where: short stacking energy: -438.992 Base-Backbone interact. energy: -2.276 local terms energy: -451.133360 where: bonds (distance) C4'-P energy: -76.764 bonds (distance) P-C4' energy: -88.939 flat angles C4'-P-C4' energy: -99.887 flat angles P-C4'-P energy: -68.595 tors. eta vs tors. theta energy: -116.949 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: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1546.417223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.417223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.932678 (E_RNA) where: Base-Base interactions energy: -1104.069 where: short stacking energy: -438.895 Base-Backbone interact. energy: -1.734 local terms energy: -441.957214 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -85.755 flat angles C4'-P-C4' energy: -85.234 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -126.078 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1538.708535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.708535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.646462 (E_RNA) where: Base-Base interactions energy: -1120.339 where: short stacking energy: -420.653 Base-Backbone interact. energy: 1.328 local terms energy: -420.635415 where: bonds (distance) C4'-P energy: -67.113 bonds (distance) P-C4' energy: -83.106 flat angles C4'-P-C4' energy: -90.158 flat angles P-C4'-P energy: -61.436 tors. eta vs tors. theta energy: -118.823 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: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1451.065521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.065521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.859986 (E_RNA) where: Base-Base interactions energy: -1015.082 where: short stacking energy: -422.555 Base-Backbone interact. energy: -0.601 local terms energy: -436.177631 where: bonds (distance) C4'-P energy: -75.204 bonds (distance) P-C4' energy: -74.750 flat angles C4'-P-C4' energy: -93.102 flat angles P-C4'-P energy: -68.829 tors. eta vs tors. theta energy: -124.293 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1376.020815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.020815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.800486 (E_RNA) where: Base-Base interactions energy: -968.856 where: short stacking energy: -394.264 Base-Backbone interact. energy: -0.952 local terms energy: -407.993106 where: bonds (distance) C4'-P energy: -87.923 bonds (distance) P-C4' energy: -77.826 flat angles C4'-P-C4' energy: -88.835 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -100.380 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1357.073597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.073597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.190515 (E_RNA) where: Base-Base interactions energy: -986.605 where: short stacking energy: -383.925 Base-Backbone interact. energy: -0.758 local terms energy: -372.827304 where: bonds (distance) C4'-P energy: -71.755 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -83.869 flat angles P-C4'-P energy: -51.378 tors. eta vs tors. theta energy: -104.089 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: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1305.251841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.251841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.816305 (E_RNA) where: Base-Base interactions energy: -946.848 where: short stacking energy: -366.619 Base-Backbone interact. energy: 0.594 local terms energy: -365.561991 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -81.614 flat angles C4'-P-C4' energy: -83.522 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -103.392 Dist. restrs. and SS energy: 6.564 (S_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: 274 Temperature: 1.250000 Total energy: -1308.354062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.354062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.011322 (E_RNA) where: Base-Base interactions energy: -944.668 where: short stacking energy: -370.101 Base-Backbone interact. energy: 2.650 local terms energy: -367.994064 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -86.890 flat angles P-C4'-P energy: -59.457 tors. eta vs tors. theta energy: -101.098 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1248.371634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.371634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.319430 (E_RNA) where: Base-Base interactions energy: -906.871 where: short stacking energy: -341.332 Base-Backbone interact. energy: -1.460 local terms energy: -342.987766 where: bonds (distance) C4'-P energy: -77.401 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -75.140 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1220.798458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.798458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.496919 (E_RNA) where: Base-Base interactions energy: -887.861 where: short stacking energy: -355.536 Base-Backbone interact. energy: -2.944 local terms energy: -337.691468 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -78.766 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 7.698 (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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1575.047256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.047256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.515510 (E_RNA) where: Base-Base interactions energy: -1126.651 where: short stacking energy: -444.210 Base-Backbone interact. energy: -1.102 local terms energy: -448.762634 where: bonds (distance) C4'-P energy: -72.013 bonds (distance) P-C4' energy: -89.827 flat angles C4'-P-C4' energy: -92.811 flat angles P-C4'-P energy: -75.168 tors. eta vs tors. theta energy: -118.944 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1575.515667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.515667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.775262 (E_RNA) where: Base-Base interactions energy: -1145.686 where: short stacking energy: -441.659 Base-Backbone interact. energy: 2.584 local terms energy: -433.673349 where: bonds (distance) C4'-P energy: -72.557 bonds (distance) P-C4' energy: -79.013 flat angles C4'-P-C4' energy: -97.043 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -124.860 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1548.402111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.402111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.007195 (E_RNA) where: Base-Base interactions energy: -1111.006 where: short stacking energy: -460.023 Base-Backbone interact. energy: 0.634 local terms energy: -439.635262 where: bonds (distance) C4'-P energy: -71.972 bonds (distance) P-C4' energy: -68.844 flat angles C4'-P-C4' energy: -102.376 flat angles P-C4'-P energy: -58.807 tors. eta vs tors. theta energy: -137.636 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1449.903735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.903735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.446134 (E_RNA) where: Base-Base interactions energy: -1031.449 where: short stacking energy: -418.993 Base-Backbone interact. energy: -1.097 local terms energy: -419.899189 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -84.141 flat angles C4'-P-C4' energy: -83.784 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -121.229 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: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1381.779910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.779910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.194487 (E_RNA) where: Base-Base interactions energy: -983.046 where: short stacking energy: -405.319 Base-Backbone interact. energy: -0.604 local terms energy: -399.544586 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -73.782 flat angles C4'-P-C4' energy: -86.934 flat angles P-C4'-P energy: -56.463 tors. eta vs tors. theta energy: -109.693 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1353.459267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.459267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.657505 (E_RNA) where: Base-Base interactions energy: -960.577 where: short stacking energy: -382.169 Base-Backbone interact. energy: -0.196 local terms energy: -394.884575 where: bonds (distance) C4'-P energy: -75.811 bonds (distance) P-C4' energy: -80.158 flat angles C4'-P-C4' energy: -87.733 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -100.421 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1336.548569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.548569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.381095 (E_RNA) where: Base-Base interactions energy: -938.767 where: short stacking energy: -376.238 Base-Backbone interact. energy: -1.355 local terms energy: -404.259222 where: bonds (distance) C4'-P energy: -83.609 bonds (distance) P-C4' energy: -79.030 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -55.640 tors. eta vs tors. theta energy: -104.367 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1282.884033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.884033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.271132 (E_RNA) where: Base-Base interactions energy: -925.622 where: short stacking energy: -367.315 Base-Backbone interact. energy: -0.510 local terms energy: -359.139040 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -72.129 flat angles C4'-P-C4' energy: -82.815 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -99.472 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1269.064623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.064623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.273903 (E_RNA) where: Base-Base interactions energy: -909.987 where: short stacking energy: -370.469 Base-Backbone interact. energy: -2.520 local terms energy: -364.766633 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -66.783 flat angles C4'-P-C4' energy: -89.905 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -95.703 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1194.954257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.954257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.324609 (E_RNA) where: Base-Base interactions energy: -874.594 where: short stacking energy: -357.410 Base-Backbone interact. energy: -1.376 local terms energy: -327.354825 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -73.475 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -108.175 Dist. restrs. and SS energy: 8.370 (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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1594.534013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.534013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.155568 (E_RNA) where: Base-Base interactions energy: -1151.283 where: short stacking energy: -444.399 Base-Backbone interact. energy: -0.866 local terms energy: -443.006508 where: bonds (distance) C4'-P energy: -79.921 bonds (distance) P-C4' energy: -78.668 flat angles C4'-P-C4' energy: -99.405 flat angles P-C4'-P energy: -58.829 tors. eta vs tors. theta energy: -126.183 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: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1526.594761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.594761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.777739 (E_RNA) where: Base-Base interactions energy: -1104.485 where: short stacking energy: -434.688 Base-Backbone interact. energy: -2.706 local terms energy: -420.586292 where: bonds (distance) C4'-P energy: -80.751 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -93.797 flat angles P-C4'-P energy: -54.022 tors. eta vs tors. theta energy: -124.274 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1505.960047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.960047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.815018 (E_RNA) where: Base-Base interactions energy: -1076.609 where: short stacking energy: -442.871 Base-Backbone interact. energy: -2.130 local terms energy: -429.075709 where: bonds (distance) C4'-P energy: -76.153 bonds (distance) P-C4' energy: -79.971 flat angles C4'-P-C4' energy: -90.556 flat angles P-C4'-P energy: -52.544 tors. eta vs tors. theta energy: -129.851 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1439.983521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.983521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.366296 (E_RNA) where: Base-Base interactions energy: -1052.015 where: short stacking energy: -414.350 Base-Backbone interact. energy: -1.412 local terms energy: -388.939876 where: bonds (distance) C4'-P energy: -74.046 bonds (distance) P-C4' energy: -61.714 flat angles C4'-P-C4' energy: -89.022 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -111.545 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1396.164936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.164936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.735403 (E_RNA) where: Base-Base interactions energy: -1008.131 where: short stacking energy: -401.208 Base-Backbone interact. energy: -0.928 local terms energy: -390.675801 where: bonds (distance) C4'-P energy: -75.165 bonds (distance) P-C4' energy: -74.487 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -106.040 Dist. restrs. and SS energy: 3.570 (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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1337.542558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.542558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.405513 (E_RNA) where: Base-Base interactions energy: -960.098 where: short stacking energy: -373.851 Base-Backbone interact. energy: -0.261 local terms energy: -378.046765 where: bonds (distance) C4'-P energy: -72.928 bonds (distance) P-C4' energy: -71.863 flat angles C4'-P-C4' energy: -80.871 flat angles P-C4'-P energy: -51.401 tors. eta vs tors. theta energy: -100.984 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1349.063027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.063027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.207780 (E_RNA) where: Base-Base interactions energy: -986.698 where: short stacking energy: -387.859 Base-Backbone interact. energy: 4.367 local terms energy: -369.876021 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -79.545 flat angles C4'-P-C4' energy: -87.821 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -102.142 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1283.717105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.717105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.659380 (E_RNA) where: Base-Base interactions energy: -932.585 where: short stacking energy: -352.322 Base-Backbone interact. energy: 1.235 local terms energy: -354.309695 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -87.867 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1253.576580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.576580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.736090 (E_RNA) where: Base-Base interactions energy: -919.958 where: short stacking energy: -354.141 Base-Backbone interact. energy: -0.941 local terms energy: -336.837138 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -66.790 flat angles C4'-P-C4' energy: -74.873 flat angles P-C4'-P energy: -49.141 tors. eta vs tors. theta energy: -94.670 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1219.516206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.228192 (E_RNA) where: Base-Base interactions energy: -888.776 where: short stacking energy: -352.461 Base-Backbone interact. energy: 0.482 local terms energy: -336.934135 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -77.379 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -94.081 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1587.798815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.798815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.436444 (E_RNA) where: Base-Base interactions energy: -1144.249 where: short stacking energy: -447.540 Base-Backbone interact. energy: -0.130 local terms energy: -444.058137 where: bonds (distance) C4'-P energy: -84.066 bonds (distance) P-C4' energy: -80.300 flat angles C4'-P-C4' energy: -98.208 flat angles P-C4'-P energy: -59.581 tors. eta vs tors. theta energy: -121.903 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1546.290562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.290562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.474850 (E_RNA) where: Base-Base interactions energy: -1100.391 where: short stacking energy: -427.221 Base-Backbone interact. energy: -1.165 local terms energy: -445.918188 where: bonds (distance) C4'-P energy: -86.540 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -92.942 flat angles P-C4'-P energy: -67.516 tors. eta vs tors. theta energy: -125.450 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: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1534.193860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.193860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.794742 (E_RNA) where: Base-Base interactions energy: -1103.008 where: short stacking energy: -439.862 Base-Backbone interact. energy: -1.456 local terms energy: -430.330723 where: bonds (distance) C4'-P energy: -79.870 bonds (distance) P-C4' energy: -74.411 flat angles C4'-P-C4' energy: -88.992 flat angles P-C4'-P energy: -62.639 tors. eta vs tors. theta energy: -124.419 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1418.344659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.344659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.440445 (E_RNA) where: Base-Base interactions energy: -1014.834 where: short stacking energy: -415.112 Base-Backbone interact. energy: 0.851 local terms energy: -411.457612 where: bonds (distance) C4'-P energy: -72.042 bonds (distance) P-C4' energy: -78.764 flat angles C4'-P-C4' energy: -86.493 flat angles P-C4'-P energy: -59.217 tors. eta vs tors. theta energy: -114.941 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1377.182887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.182887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.284209 (E_RNA) where: Base-Base interactions energy: -1002.409 where: short stacking energy: -397.544 Base-Backbone interact. energy: -1.022 local terms energy: -377.853018 where: bonds (distance) C4'-P energy: -70.557 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -72.658 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -101.112 Dist. restrs. and SS energy: 4.101 (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: 277 Temperature: 1.150000 Total energy: -1362.464164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.464164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.352065 (E_RNA) where: Base-Base interactions energy: -970.250 where: short stacking energy: -401.258 Base-Backbone interact. energy: 0.132 local terms energy: -395.234423 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -79.975 flat angles C4'-P-C4' energy: -85.234 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -118.131 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1326.191625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.191625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.684899 (E_RNA) where: Base-Base interactions energy: -952.863 where: short stacking energy: -379.480 Base-Backbone interact. energy: -1.189 local terms energy: -373.633552 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -74.689 flat angles C4'-P-C4' energy: -82.962 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -106.478 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1283.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.426897 (E_RNA) where: Base-Base interactions energy: -916.757 where: short stacking energy: -368.074 Base-Backbone interact. energy: -0.443 local terms energy: -371.226393 where: bonds (distance) C4'-P energy: -70.559 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -83.061 flat angles P-C4'-P energy: -54.083 tors. eta vs tors. theta energy: -100.992 Dist. restrs. and SS energy: 4.434 (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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1251.883020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.883020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.327741 (E_RNA) where: Base-Base interactions energy: -902.074 where: short stacking energy: -350.676 Base-Backbone interact. energy: 0.170 local terms energy: -353.423737 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -84.564 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1220.346149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.346149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.836217 (E_RNA) where: Base-Base interactions energy: -868.619 where: short stacking energy: -330.275 Base-Backbone interact. energy: -1.615 local terms energy: -353.602488 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -82.882 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -82.310 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1583.496500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.496500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.942015 (E_RNA) where: Base-Base interactions energy: -1143.808 where: short stacking energy: -440.282 Base-Backbone interact. energy: -0.058 local terms energy: -440.076118 where: bonds (distance) C4'-P energy: -77.661 bonds (distance) P-C4' energy: -88.533 flat angles C4'-P-C4' energy: -87.206 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -127.917 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1560.807939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.807939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.057269 (E_RNA) where: Base-Base interactions energy: -1121.016 where: short stacking energy: -461.243 Base-Backbone interact. energy: -1.051 local terms energy: -441.990162 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -69.152 flat angles C4'-P-C4' energy: -96.094 flat angles P-C4'-P energy: -67.047 tors. eta vs tors. theta energy: -134.549 Dist. restrs. and SS energy: 3.249 (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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1506.524702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.524702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.475456 (E_RNA) where: Base-Base interactions energy: -1082.484 where: short stacking energy: -428.204 Base-Backbone interact. energy: 1.668 local terms energy: -426.659490 where: bonds (distance) C4'-P energy: -77.065 bonds (distance) P-C4' energy: -76.742 flat angles C4'-P-C4' energy: -91.264 flat angles P-C4'-P energy: -60.129 tors. eta vs tors. theta energy: -121.460 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1419.678904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.678904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.157486 (E_RNA) where: Base-Base interactions energy: -1003.998 where: short stacking energy: -409.871 Base-Backbone interact. energy: -0.688 local terms energy: -416.471060 where: bonds (distance) C4'-P energy: -74.319 bonds (distance) P-C4' energy: -88.607 flat angles C4'-P-C4' energy: -83.711 flat angles P-C4'-P energy: -55.310 tors. eta vs tors. theta energy: -114.524 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1392.470515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.470515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.316340 (E_RNA) where: Base-Base interactions energy: -988.583 where: short stacking energy: -392.313 Base-Backbone interact. energy: 1.137 local terms energy: -406.870375 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -79.456 flat angles C4'-P-C4' energy: -91.540 flat angles P-C4'-P energy: -56.106 tors. eta vs tors. theta energy: -106.978 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1347.423023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.423023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.790577 (E_RNA) where: Base-Base interactions energy: -944.836 where: short stacking energy: -385.875 Base-Backbone interact. energy: -0.249 local terms energy: -408.705570 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -71.257 flat angles C4'-P-C4' energy: -89.624 flat angles P-C4'-P energy: -68.279 tors. eta vs tors. theta energy: -110.032 Dist. restrs. and SS energy: 6.368 (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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1329.081770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.081770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.255368 (E_RNA) where: Base-Base interactions energy: -950.907 where: short stacking energy: -370.221 Base-Backbone interact. energy: 0.504 local terms energy: -379.853033 where: bonds (distance) C4'-P energy: -72.038 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -77.971 flat angles P-C4'-P energy: -59.774 tors. eta vs tors. theta energy: -105.037 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: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1287.910302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.910302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.687154 (E_RNA) where: Base-Base interactions energy: -897.460 where: short stacking energy: -356.684 Base-Backbone interact. energy: -1.485 local terms energy: -392.741693 where: bonds (distance) C4'-P energy: -62.615 bonds (distance) P-C4' energy: -73.787 flat angles C4'-P-C4' energy: -91.118 flat angles P-C4'-P energy: -58.093 tors. eta vs tors. theta energy: -107.129 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1266.109789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.109789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.265646 (E_RNA) where: Base-Base interactions energy: -918.079 where: short stacking energy: -357.001 Base-Backbone interact. energy: -0.183 local terms energy: -350.004212 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -100.375 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1219.981887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.981887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.678761 (E_RNA) where: Base-Base interactions energy: -901.935 where: short stacking energy: -348.961 Base-Backbone interact. energy: -1.226 local terms energy: -318.517063 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1588.133683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.133683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.654508 (E_RNA) where: Base-Base interactions energy: -1144.716 where: short stacking energy: -448.869 Base-Backbone interact. energy: 1.986 local terms energy: -445.924217 where: bonds (distance) C4'-P energy: -85.689 bonds (distance) P-C4' energy: -73.953 flat angles C4'-P-C4' energy: -99.618 flat angles P-C4'-P energy: -62.385 tors. eta vs tors. theta energy: -124.280 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1549.657552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.657552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.406855 (E_RNA) where: Base-Base interactions energy: -1111.624 where: short stacking energy: -451.554 Base-Backbone interact. energy: -1.747 local terms energy: -440.035294 where: bonds (distance) C4'-P energy: -75.020 bonds (distance) P-C4' energy: -83.587 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -64.688 tors. eta vs tors. theta energy: -125.226 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1550.244548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.244548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.166962 (E_RNA) where: Base-Base interactions energy: -1097.482 where: short stacking energy: -423.574 Base-Backbone interact. energy: 0.190 local terms energy: -453.874733 where: bonds (distance) C4'-P energy: -84.167 bonds (distance) P-C4' energy: -92.946 flat angles C4'-P-C4' energy: -93.954 flat angles P-C4'-P energy: -58.641 tors. eta vs tors. theta energy: -124.166 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1427.250438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.250438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.924109 (E_RNA) where: Base-Base interactions energy: -1008.771 where: short stacking energy: -394.782 Base-Backbone interact. energy: 6.382 local terms energy: -427.534854 where: bonds (distance) C4'-P energy: -86.483 bonds (distance) P-C4' energy: -82.380 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -66.210 tors. eta vs tors. theta energy: -117.016 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1386.976157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.976157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.612442 (E_RNA) where: Base-Base interactions energy: -991.688 where: short stacking energy: -409.803 Base-Backbone interact. energy: 0.522 local terms energy: -398.445689 where: bonds (distance) C4'-P energy: -73.072 bonds (distance) P-C4' energy: -70.922 flat angles C4'-P-C4' energy: -89.076 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -113.772 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1361.915052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.915052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.555653 (E_RNA) where: Base-Base interactions energy: -974.997 where: short stacking energy: -385.103 Base-Backbone interact. energy: -0.307 local terms energy: -388.252050 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -82.440 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -110.709 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1287.643824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.643824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.646008 (E_RNA) where: Base-Base interactions energy: -927.852 where: short stacking energy: -366.796 Base-Backbone interact. energy: -0.676 local terms energy: -361.118249 where: bonds (distance) C4'-P energy: -60.999 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -87.224 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -108.446 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1300.624253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.624253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.256486 (E_RNA) where: Base-Base interactions energy: -934.837 where: short stacking energy: -381.529 Base-Backbone interact. energy: -0.169 local terms energy: -367.249927 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -81.729 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -103.254 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1251.263387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.263387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.729559 (E_RNA) where: Base-Base interactions energy: -881.231 where: short stacking energy: -351.530 Base-Backbone interact. energy: -0.500 local terms energy: -376.998432 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -79.940 flat angles C4'-P-C4' energy: -84.005 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -94.869 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1219.592410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.592410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.099370 (E_RNA) where: Base-Base interactions energy: -912.272 where: short stacking energy: -340.231 Base-Backbone interact. energy: -1.921 local terms energy: -306.905648 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -90.350 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1625.464882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.464882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.766696 (E_RNA) where: Base-Base interactions energy: -1175.812 where: short stacking energy: -456.977 Base-Backbone interact. energy: -2.333 local terms energy: -447.621054 where: bonds (distance) C4'-P energy: -78.513 bonds (distance) P-C4' energy: -81.292 flat angles C4'-P-C4' energy: -93.228 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -134.335 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1539.947318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.947318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.378914 (E_RNA) where: Base-Base interactions energy: -1116.803 where: short stacking energy: -440.821 Base-Backbone interact. energy: -2.479 local terms energy: -424.096813 where: bonds (distance) C4'-P energy: -74.271 bonds (distance) P-C4' energy: -78.303 flat angles C4'-P-C4' energy: -90.592 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -123.016 Dist. restrs. and SS energy: 3.432 (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: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1506.640561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.640561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.404763 (E_RNA) where: Base-Base interactions energy: -1087.545 where: short stacking energy: -420.466 Base-Backbone interact. energy: 1.089 local terms energy: -420.948242 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -82.132 flat angles C4'-P-C4' energy: -95.065 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -121.818 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1426.233705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.233705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.086149 (E_RNA) where: Base-Base interactions energy: -1009.047 where: short stacking energy: -414.758 Base-Backbone interact. energy: -2.368 local terms energy: -419.670674 where: bonds (distance) C4'-P energy: -73.400 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -98.371 flat angles P-C4'-P energy: -68.446 tors. eta vs tors. theta energy: -115.646 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1394.223366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.223366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.872465 (E_RNA) where: Base-Base interactions energy: -985.451 where: short stacking energy: -396.819 Base-Backbone interact. energy: -1.076 local terms energy: -410.344955 where: bonds (distance) C4'-P energy: -71.043 bonds (distance) P-C4' energy: -72.262 flat angles C4'-P-C4' energy: -82.234 flat angles P-C4'-P energy: -61.985 tors. eta vs tors. theta energy: -122.821 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1371.922721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.922721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.579145 (E_RNA) where: Base-Base interactions energy: -973.409 where: short stacking energy: -387.742 Base-Backbone interact. energy: -0.417 local terms energy: -398.752991 where: bonds (distance) C4'-P energy: -74.670 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -63.511 tors. eta vs tors. theta energy: -121.841 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1309.300952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.015937 (E_RNA) where: Base-Base interactions energy: -929.944 where: short stacking energy: -376.313 Base-Backbone interact. energy: -0.894 local terms energy: -379.177949 where: bonds (distance) C4'-P energy: -74.857 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -94.901 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -103.319 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1288.887966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.887966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.297549 (E_RNA) where: Base-Base interactions energy: -920.714 where: short stacking energy: -358.880 Base-Backbone interact. energy: -2.252 local terms energy: -368.332292 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -72.136 flat angles C4'-P-C4' energy: -84.799 flat angles P-C4'-P energy: -56.645 tors. eta vs tors. theta energy: -96.926 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1251.857003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.857003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.823238 (E_RNA) where: Base-Base interactions energy: -924.678 where: short stacking energy: -349.718 Base-Backbone interact. energy: -1.114 local terms energy: -327.031261 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -67.320 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -99.264 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1236.960153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.960153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.054605 (E_RNA) where: Base-Base interactions energy: -902.197 where: short stacking energy: -362.144 Base-Backbone interact. energy: -0.692 local terms energy: -337.165345 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -73.843 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -112.633 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1612.142338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.142338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.129613 (E_RNA) where: Base-Base interactions energy: -1158.775 where: short stacking energy: -451.668 Base-Backbone interact. energy: -0.498 local terms energy: -453.856395 where: bonds (distance) C4'-P energy: -74.700 bonds (distance) P-C4' energy: -84.164 flat angles C4'-P-C4' energy: -95.048 flat angles P-C4'-P energy: -68.908 tors. eta vs tors. theta energy: -131.037 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1564.729848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.729848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.172681 (E_RNA) where: Base-Base interactions energy: -1113.707 where: short stacking energy: -450.714 Base-Backbone interact. energy: 0.912 local terms energy: -456.377962 where: bonds (distance) C4'-P energy: -83.400 bonds (distance) P-C4' energy: -80.269 flat angles C4'-P-C4' energy: -95.750 flat angles P-C4'-P energy: -71.034 tors. eta vs tors. theta energy: -125.925 Dist. restrs. and SS energy: 4.443 (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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1476.080329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.080329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.078924 (E_RNA) where: Base-Base interactions energy: -1074.128 where: short stacking energy: -417.728 Base-Backbone interact. energy: 2.190 local terms energy: -405.140259 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -78.978 flat angles C4'-P-C4' energy: -92.141 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -118.927 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1415.878026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.878026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.705679 (E_RNA) where: Base-Base interactions energy: -1007.997 where: short stacking energy: -415.205 Base-Backbone interact. energy: 0.651 local terms energy: -411.359429 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -78.706 flat angles C4'-P-C4' energy: -89.968 flat angles P-C4'-P energy: -57.030 tors. eta vs tors. theta energy: -122.956 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1374.003122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.003122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.045393 (E_RNA) where: Base-Base interactions energy: -971.568 where: short stacking energy: -401.490 Base-Backbone interact. energy: -1.048 local terms energy: -403.429192 where: bonds (distance) C4'-P energy: -85.182 bonds (distance) P-C4' energy: -70.297 flat angles C4'-P-C4' energy: -93.265 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -106.717 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1383.041939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.041939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.979963 (E_RNA) where: Base-Base interactions energy: -976.949 where: short stacking energy: -405.219 Base-Backbone interact. energy: -0.297 local terms energy: -407.734861 where: bonds (distance) C4'-P energy: -78.264 bonds (distance) P-C4' energy: -75.581 flat angles C4'-P-C4' energy: -78.595 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -118.059 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1298.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.562209 (E_RNA) where: Base-Base interactions energy: -920.089 where: short stacking energy: -369.973 Base-Backbone interact. energy: -1.102 local terms energy: -378.371318 where: bonds (distance) C4'-P energy: -77.487 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -87.720 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -96.768 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1299.562763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.562763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.737875 (E_RNA) where: Base-Base interactions energy: -928.660 where: short stacking energy: -370.017 Base-Backbone interact. energy: 1.106 local terms energy: -374.183957 where: bonds (distance) C4'-P energy: -80.995 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -84.783 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -94.526 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1255.340543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.340543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.039798 (E_RNA) where: Base-Base interactions energy: -910.904 where: short stacking energy: -349.086 Base-Backbone interact. energy: -1.302 local terms energy: -345.834292 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -94.745 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1240.268803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.268803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.210742 (E_RNA) where: Base-Base interactions energy: -900.647 where: short stacking energy: -354.546 Base-Backbone interact. energy: -1.010 local terms energy: -345.553580 where: bonds (distance) C4'-P energy: -67.009 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -69.510 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -91.924 Dist. restrs. and SS energy: 6.942 (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: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1627.567692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.567692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.235858 (E_RNA) where: Base-Base interactions energy: -1168.634 where: short stacking energy: -449.057 Base-Backbone interact. energy: -1.442 local terms energy: -461.159396 where: bonds (distance) C4'-P energy: -83.511 bonds (distance) P-C4' energy: -88.233 flat angles C4'-P-C4' energy: -94.435 flat angles P-C4'-P energy: -63.199 tors. eta vs tors. theta energy: -131.781 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1544.749592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.749592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.312071 (E_RNA) where: Base-Base interactions energy: -1112.418 where: short stacking energy: -448.963 Base-Backbone interact. energy: -0.087 local terms energy: -436.081946 where: bonds (distance) C4'-P energy: -79.882 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -93.729 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -124.373 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1436.535837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.535837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.586030 (E_RNA) where: Base-Base interactions energy: -1038.474 where: short stacking energy: -420.887 Base-Backbone interact. energy: -1.200 local terms energy: -398.912683 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -78.775 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -54.935 tors. eta vs tors. theta energy: -115.970 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1457.003717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.003717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.511783 (E_RNA) where: Base-Base interactions energy: -1050.264 where: short stacking energy: -415.508 Base-Backbone interact. energy: -3.748 local terms energy: -403.499941 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -83.176 flat angles C4'-P-C4' energy: -88.615 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -113.824 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1378.273506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.273506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.008889 (E_RNA) where: Base-Base interactions energy: -974.165 where: short stacking energy: -383.508 Base-Backbone interact. energy: -0.610 local terms energy: -404.233464 where: bonds (distance) C4'-P energy: -70.784 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -79.052 flat angles P-C4'-P energy: -66.259 tors. eta vs tors. theta energy: -115.132 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1354.631916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.631916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.720545 (E_RNA) where: Base-Base interactions energy: -962.322 where: short stacking energy: -384.284 Base-Backbone interact. energy: 0.423 local terms energy: -397.821615 where: bonds (distance) C4'-P energy: -71.869 bonds (distance) P-C4' energy: -85.421 flat angles C4'-P-C4' energy: -84.128 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -101.240 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1326.772646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.772646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.885267 (E_RNA) where: Base-Base interactions energy: -950.608 where: short stacking energy: -373.585 Base-Backbone interact. energy: 1.483 local terms energy: -378.760219 where: bonds (distance) C4'-P energy: -74.271 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -80.842 flat angles P-C4'-P energy: -61.413 tors. eta vs tors. theta energy: -96.305 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1285.549092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.549092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.193419 (E_RNA) where: Base-Base interactions energy: -938.078 where: short stacking energy: -368.214 Base-Backbone interact. energy: -1.384 local terms energy: -348.731791 where: bonds (distance) C4'-P energy: -68.261 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -102.847 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1215.658733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.658733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.003110 (E_RNA) where: Base-Base interactions energy: -887.506 where: short stacking energy: -344.470 Base-Backbone interact. energy: -0.276 local terms energy: -334.220747 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -74.703 flat angles P-C4'-P energy: -54.731 tors. eta vs tors. theta energy: -96.628 Dist. restrs. and SS energy: 6.344 (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: 282 Temperature: 1.350000 Total energy: -1252.115329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.115329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.303548 (E_RNA) where: Base-Base interactions energy: -927.692 where: short stacking energy: -369.836 Base-Backbone interact. energy: -1.191 local terms energy: -324.421166 where: bonds (distance) C4'-P energy: -69.521 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -97.623 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: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1627.478629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.478629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.506949 (E_RNA) where: Base-Base interactions energy: -1196.604 where: short stacking energy: -443.950 Base-Backbone interact. energy: -1.641 local terms energy: -430.262271 where: bonds (distance) C4'-P energy: -77.965 bonds (distance) P-C4' energy: -86.221 flat angles C4'-P-C4' energy: -89.226 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -126.044 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1546.212408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.212408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.113196 (E_RNA) where: Base-Base interactions energy: -1103.444 where: short stacking energy: -446.862 Base-Backbone interact. energy: -1.216 local terms energy: -442.453681 where: bonds (distance) C4'-P energy: -78.213 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -94.871 flat angles P-C4'-P energy: -61.812 tors. eta vs tors. theta energy: -127.253 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: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1422.185741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.185741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.340962 (E_RNA) where: Base-Base interactions energy: -1001.909 where: short stacking energy: -407.375 Base-Backbone interact. energy: -0.403 local terms energy: -426.028663 where: bonds (distance) C4'-P energy: -71.227 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -89.525 flat angles P-C4'-P energy: -69.716 tors. eta vs tors. theta energy: -123.777 Dist. restrs. and SS energy: 6.155 (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: 283 Temperature: 1.050000 Total energy: -1487.773084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.773084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.900318 (E_RNA) where: Base-Base interactions energy: -1065.221 where: short stacking energy: -425.131 Base-Backbone interact. energy: -0.641 local terms energy: -425.038423 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -74.917 flat angles C4'-P-C4' energy: -87.135 flat angles P-C4'-P energy: -71.913 tors. eta vs tors. theta energy: -117.924 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1378.041394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.041394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.744608 (E_RNA) where: Base-Base interactions energy: -987.364 where: short stacking energy: -384.639 Base-Backbone interact. energy: -0.987 local terms energy: -393.394420 where: bonds (distance) C4'-P energy: -72.721 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -89.335 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -100.988 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1380.192502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.192502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.585585 (E_RNA) where: Base-Base interactions energy: -999.965 where: short stacking energy: -403.254 Base-Backbone interact. energy: -1.119 local terms energy: -380.501581 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -67.773 flat angles C4'-P-C4' energy: -83.885 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -104.824 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1304.151159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.151159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.092042 (E_RNA) where: Base-Base interactions energy: -954.759 where: short stacking energy: -374.929 Base-Backbone interact. energy: 4.992 local terms energy: -355.325006 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -95.562 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1240.043253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.043253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.294469 (E_RNA) where: Base-Base interactions energy: -872.000 where: short stacking energy: -337.318 Base-Backbone interact. energy: 2.642 local terms energy: -374.936888 where: bonds (distance) C4'-P energy: -64.673 bonds (distance) P-C4' energy: -74.300 flat angles C4'-P-C4' energy: -85.095 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -99.166 Dist. restrs. and SS energy: 4.251 (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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1255.350644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.350644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.333954 (E_RNA) where: Base-Base interactions energy: -936.242 where: short stacking energy: -366.364 Base-Backbone interact. energy: -1.381 local terms energy: -318.711221 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -76.542 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -97.014 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1226.943491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.943491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.130664 (E_RNA) where: Base-Base interactions energy: -902.361 where: short stacking energy: -353.696 Base-Backbone interact. energy: 7.790 local terms energy: -334.560254 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -69.390 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -87.745 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1609.376427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.376427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.794408 (E_RNA) where: Base-Base interactions energy: -1179.456 where: short stacking energy: -458.937 Base-Backbone interact. energy: -1.228 local terms energy: -431.111065 where: bonds (distance) C4'-P energy: -76.987 bonds (distance) P-C4' energy: -84.533 flat angles C4'-P-C4' energy: -83.323 flat angles P-C4'-P energy: -62.008 tors. eta vs tors. theta energy: -124.260 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: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1539.911011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.911011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.802277 (E_RNA) where: Base-Base interactions energy: -1105.300 where: short stacking energy: -448.729 Base-Backbone interact. energy: -3.137 local terms energy: -436.108152 where: bonds (distance) C4'-P energy: -78.377 bonds (distance) P-C4' energy: -68.705 flat angles C4'-P-C4' energy: -93.696 flat angles P-C4'-P energy: -66.391 tors. eta vs tors. theta energy: -128.939 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1438.070844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.070844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.900415 (E_RNA) where: Base-Base interactions energy: -1013.331 where: short stacking energy: -404.206 Base-Backbone interact. energy: -1.551 local terms energy: -427.018083 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -91.048 flat angles C4'-P-C4' energy: -92.891 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -112.550 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1452.152082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.152082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.985775 (E_RNA) where: Base-Base interactions energy: -1051.066 where: short stacking energy: -418.710 Base-Backbone interact. energy: -1.904 local terms energy: -400.015426 where: bonds (distance) C4'-P energy: -70.148 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -89.642 flat angles P-C4'-P energy: -67.067 tors. eta vs tors. theta energy: -117.265 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1377.653357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.653357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.346400 (E_RNA) where: Base-Base interactions energy: -994.681 where: short stacking energy: -391.742 Base-Backbone interact. energy: -0.842 local terms energy: -386.823813 where: bonds (distance) C4'-P energy: -77.742 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -60.272 tors. eta vs tors. theta energy: -101.799 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1357.389116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.389116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.703382 (E_RNA) where: Base-Base interactions energy: -959.603 where: short stacking energy: -394.837 Base-Backbone interact. energy: -0.392 local terms energy: -400.708001 where: bonds (distance) C4'-P energy: -72.261 bonds (distance) P-C4' energy: -75.648 flat angles C4'-P-C4' energy: -93.305 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -110.738 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1338.492097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.492097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.311040 (E_RNA) where: Base-Base interactions energy: -969.854 where: short stacking energy: -381.852 Base-Backbone interact. energy: -1.195 local terms energy: -368.262232 where: bonds (distance) C4'-P energy: -68.803 bonds (distance) P-C4' energy: -73.593 flat angles C4'-P-C4' energy: -75.177 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -101.609 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1273.568432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.568432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.775964 (E_RNA) where: Base-Base interactions energy: -921.381 where: short stacking energy: -338.363 Base-Backbone interact. energy: -0.374 local terms energy: -359.020928 where: bonds (distance) C4'-P energy: -77.560 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -73.766 flat angles P-C4'-P energy: -50.068 tors. eta vs tors. theta energy: -95.274 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1253.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.975263 (E_RNA) where: Base-Base interactions energy: -903.770 where: short stacking energy: -364.632 Base-Backbone interact. energy: 1.014 local terms energy: -353.219537 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -78.562 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -95.177 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1205.366284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.366284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.612090 (E_RNA) where: Base-Base interactions energy: -876.932 where: short stacking energy: -341.756 Base-Backbone interact. energy: -1.355 local terms energy: -339.325093 where: bonds (distance) C4'-P energy: -69.332 bonds (distance) P-C4' energy: -77.930 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -88.298 Dist. restrs. and SS energy: 12.246 (S_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: 285 Temperature: 0.900000 Total energy: -1601.398356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.398356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.069423 (E_RNA) where: Base-Base interactions energy: -1156.146 where: short stacking energy: -453.142 Base-Backbone interact. energy: -0.971 local terms energy: -444.953057 where: bonds (distance) C4'-P energy: -77.192 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -95.131 flat angles P-C4'-P energy: -66.419 tors. eta vs tors. theta energy: -131.774 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: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1554.605809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.605809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.562851 (E_RNA) where: Base-Base interactions energy: -1109.108 where: short stacking energy: -452.050 Base-Backbone interact. energy: -0.781 local terms energy: -446.833493 where: bonds (distance) C4'-P energy: -80.594 bonds (distance) P-C4' energy: -81.522 flat angles C4'-P-C4' energy: -91.199 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -131.564 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1426.529326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.529326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.626341 (E_RNA) where: Base-Base interactions energy: -1018.125 where: short stacking energy: -421.399 Base-Backbone interact. energy: -1.336 local terms energy: -413.165584 where: bonds (distance) C4'-P energy: -80.192 bonds (distance) P-C4' energy: -67.535 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -59.736 tors. eta vs tors. theta energy: -118.314 Dist. restrs. and SS energy: 6.097 (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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1486.102504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.102504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.101404 (E_RNA) where: Base-Base interactions energy: -1066.577 where: short stacking energy: -428.432 Base-Backbone interact. energy: 0.081 local terms energy: -420.605311 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -89.867 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -123.445 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: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1397.363995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.363995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.967956 (E_RNA) where: Base-Base interactions energy: -1002.919 where: short stacking energy: -396.756 Base-Backbone interact. energy: -0.919 local terms energy: -397.129960 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -77.591 flat angles C4'-P-C4' energy: -86.216 flat angles P-C4'-P energy: -58.540 tors. eta vs tors. theta energy: -104.347 Dist. restrs. and SS energy: 3.604 (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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1363.357271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.357271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.790893 (E_RNA) where: Base-Base interactions energy: -964.806 where: short stacking energy: -402.780 Base-Backbone interact. energy: -1.346 local terms energy: -400.638666 where: bonds (distance) C4'-P energy: -66.529 bonds (distance) P-C4' energy: -75.903 flat angles C4'-P-C4' energy: -91.886 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -113.736 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1349.485705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.485705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.716262 (E_RNA) where: Base-Base interactions energy: -962.130 where: short stacking energy: -374.450 Base-Backbone interact. energy: 0.211 local terms energy: -388.797391 where: bonds (distance) C4'-P energy: -74.447 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -90.437 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -106.539 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1265.514636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.514636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.357293 (E_RNA) where: Base-Base interactions energy: -912.960 where: short stacking energy: -345.727 Base-Backbone interact. energy: -0.402 local terms energy: -357.995333 where: bonds (distance) C4'-P energy: -77.956 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -58.037 tors. eta vs tors. theta energy: -91.865 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1257.911395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.911395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.345268 (E_RNA) where: Base-Base interactions energy: -902.473 where: short stacking energy: -361.621 Base-Backbone interact. energy: -0.888 local terms energy: -356.984343 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -75.056 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -97.621 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1244.520573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.520573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.221422 (E_RNA) where: Base-Base interactions energy: -915.799 where: short stacking energy: -358.164 Base-Backbone interact. energy: 1.298 local terms energy: -331.719850 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -81.356 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -89.376 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1589.117007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.117007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.542426 (E_RNA) where: Base-Base interactions energy: -1145.951 where: short stacking energy: -448.119 Base-Backbone interact. energy: 1.099 local terms energy: -444.690445 where: bonds (distance) C4'-P energy: -82.377 bonds (distance) P-C4' energy: -76.353 flat angles C4'-P-C4' energy: -94.926 flat angles P-C4'-P energy: -63.651 tors. eta vs tors. theta energy: -127.383 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1546.373551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.373551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.327837 (E_RNA) where: Base-Base interactions energy: -1094.236 where: short stacking energy: -435.166 Base-Backbone interact. energy: 3.662 local terms energy: -456.754541 where: bonds (distance) C4'-P energy: -82.554 bonds (distance) P-C4' energy: -81.226 flat angles C4'-P-C4' energy: -99.194 flat angles P-C4'-P energy: -58.610 tors. eta vs tors. theta energy: -135.170 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: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1509.033321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.033321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.957233 (E_RNA) where: Base-Base interactions energy: -1068.165 where: short stacking energy: -427.693 Base-Backbone interact. energy: 1.749 local terms energy: -443.541436 where: bonds (distance) C4'-P energy: -84.487 bonds (distance) P-C4' energy: -76.889 flat angles C4'-P-C4' energy: -94.395 flat angles P-C4'-P energy: -63.170 tors. eta vs tors. theta energy: -124.602 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1422.160262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.160262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.703815 (E_RNA) where: Base-Base interactions energy: -1011.032 where: short stacking energy: -412.371 Base-Backbone interact. energy: -2.977 local terms energy: -413.694744 where: bonds (distance) C4'-P energy: -76.567 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -83.491 flat angles P-C4'-P energy: -67.009 tors. eta vs tors. theta energy: -118.848 Dist. restrs. and SS energy: 5.544 (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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1375.490206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.490206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.232191 (E_RNA) where: Base-Base interactions energy: -975.893 where: short stacking energy: -399.230 Base-Backbone interact. energy: -0.828 local terms energy: -404.511171 where: bonds (distance) C4'-P energy: -78.016 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -90.362 flat angles P-C4'-P energy: -53.071 tors. eta vs tors. theta energy: -105.839 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1370.998565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.998565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.598414 (E_RNA) where: Base-Base interactions energy: -994.996 where: short stacking energy: -400.984 Base-Backbone interact. energy: -2.431 local terms energy: -379.171265 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -85.441 flat angles P-C4'-P energy: -65.575 tors. eta vs tors. theta energy: -112.549 Dist. restrs. and SS energy: 5.600 (S_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: -1321.720693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.720693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.527796 (E_RNA) where: Base-Base interactions energy: -948.089 where: short stacking energy: -370.116 Base-Backbone interact. energy: -0.891 local terms energy: -373.547492 where: bonds (distance) C4'-P energy: -67.993 bonds (distance) P-C4' energy: -67.458 flat angles C4'-P-C4' energy: -84.671 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -103.087 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1255.614510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.614510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.799347 (E_RNA) where: Base-Base interactions energy: -914.410 where: short stacking energy: -362.673 Base-Backbone interact. energy: -1.245 local terms energy: -345.144340 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -68.756 flat angles C4'-P-C4' energy: -80.167 flat angles P-C4'-P energy: -47.396 tors. eta vs tors. theta energy: -93.293 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1255.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.705729 (E_RNA) where: Base-Base interactions energy: -922.600 where: short stacking energy: -352.381 Base-Backbone interact. energy: 0.907 local terms energy: -341.013065 where: bonds (distance) C4'-P energy: -65.710 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -74.556 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1230.438530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.438530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.064303 (E_RNA) where: Base-Base interactions energy: -898.669 where: short stacking energy: -349.392 Base-Backbone interact. energy: -1.533 local terms energy: -331.862545 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -69.484 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -95.919 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1604.987952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.987952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.452308 (E_RNA) where: Base-Base interactions energy: -1167.888 where: short stacking energy: -460.888 Base-Backbone interact. energy: -1.035 local terms energy: -436.529439 where: bonds (distance) C4'-P energy: -79.193 bonds (distance) P-C4' energy: -77.588 flat angles C4'-P-C4' energy: -87.513 flat angles P-C4'-P energy: -61.757 tors. eta vs tors. theta energy: -130.478 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1543.839787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.839787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.377862 (E_RNA) where: Base-Base interactions energy: -1105.553 where: short stacking energy: -436.169 Base-Backbone interact. energy: 4.623 local terms energy: -445.448542 where: bonds (distance) C4'-P energy: -76.616 bonds (distance) P-C4' energy: -86.706 flat angles C4'-P-C4' energy: -100.320 flat angles P-C4'-P energy: -59.461 tors. eta vs tors. theta energy: -122.346 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1520.301999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.301999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.449289 (E_RNA) where: Base-Base interactions energy: -1081.569 where: short stacking energy: -432.099 Base-Backbone interact. energy: -0.982 local terms energy: -438.897988 where: bonds (distance) C4'-P energy: -83.881 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -100.687 flat angles P-C4'-P energy: -56.546 tors. eta vs tors. theta energy: -124.886 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1423.243482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.243482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.001833 (E_RNA) where: Base-Base interactions energy: -1008.539 where: short stacking energy: -400.131 Base-Backbone interact. energy: 0.020 local terms energy: -418.482314 where: bonds (distance) C4'-P energy: -84.898 bonds (distance) P-C4' energy: -75.981 flat angles C4'-P-C4' energy: -88.252 flat angles P-C4'-P energy: -52.154 tors. eta vs tors. theta energy: -117.197 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. 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: -1376.384862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.384862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.964820 (E_RNA) where: Base-Base interactions energy: -979.203 where: short stacking energy: -398.540 Base-Backbone interact. energy: -1.637 local terms energy: -399.125036 where: bonds (distance) C4'-P energy: -64.892 bonds (distance) P-C4' energy: -76.815 flat angles C4'-P-C4' energy: -89.172 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -110.418 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1350.502300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.502300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.502807 (E_RNA) where: Base-Base interactions energy: -975.841 where: short stacking energy: -384.695 Base-Backbone interact. energy: -2.202 local terms energy: -373.460100 where: bonds (distance) C4'-P energy: -68.295 bonds (distance) P-C4' energy: -80.516 flat angles C4'-P-C4' energy: -79.159 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -102.051 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1366.282407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.282407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.552994 (E_RNA) where: Base-Base interactions energy: -982.949 where: short stacking energy: -387.059 Base-Backbone interact. energy: -0.019 local terms energy: -392.584529 where: bonds (distance) C4'-P energy: -75.858 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -88.326 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -113.405 Dist. restrs. and SS energy: 9.271 (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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1285.631526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.631526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.882605 (E_RNA) where: Base-Base interactions energy: -918.323 where: short stacking energy: -357.754 Base-Backbone interact. energy: -0.075 local terms energy: -369.526171 where: bonds (distance) C4'-P energy: -76.997 bonds (distance) P-C4' energy: -74.514 flat angles C4'-P-C4' energy: -67.249 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -97.365 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1222.959302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.959302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.770014 (E_RNA) where: Base-Base interactions energy: -899.368 where: short stacking energy: -350.471 Base-Backbone interact. energy: 1.464 local terms energy: -328.865822 where: bonds (distance) C4'-P energy: -66.719 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -68.690 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -91.741 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1250.097759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.097759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.629027 (E_RNA) where: Base-Base interactions energy: -898.020 where: short stacking energy: -336.971 Base-Backbone interact. energy: -0.641 local terms energy: -351.968361 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -95.252 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1595.239371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.239371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.158463 (E_RNA) where: Base-Base interactions energy: -1173.763 where: short stacking energy: -442.024 Base-Backbone interact. energy: 1.847 local terms energy: -424.242774 where: bonds (distance) C4'-P energy: -70.143 bonds (distance) P-C4' energy: -80.232 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -118.728 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1561.537042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.537042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.593878 (E_RNA) where: Base-Base interactions energy: -1119.203 where: short stacking energy: -442.842 Base-Backbone interact. energy: 2.924 local terms energy: -447.315144 where: bonds (distance) C4'-P energy: -76.810 bonds (distance) P-C4' energy: -88.108 flat angles C4'-P-C4' energy: -97.159 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -116.414 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1519.067134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.067134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.767468 (E_RNA) where: Base-Base interactions energy: -1091.884 where: short stacking energy: -432.847 Base-Backbone interact. energy: -0.152 local terms energy: -427.731429 where: bonds (distance) C4'-P energy: -84.254 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -84.446 flat angles P-C4'-P energy: -56.964 tors. eta vs tors. theta energy: -128.060 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1415.605379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.605379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.128617 (E_RNA) where: Base-Base interactions energy: -1002.214 where: short stacking energy: -399.594 Base-Backbone interact. energy: 2.442 local terms energy: -420.356580 where: bonds (distance) C4'-P energy: -78.668 bonds (distance) P-C4' energy: -82.258 flat angles C4'-P-C4' energy: -88.339 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -111.871 Dist. restrs. and SS energy: 4.523 (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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1393.334453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.334453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.155641 (E_RNA) where: Base-Base interactions energy: -998.298 where: short stacking energy: -407.327 Base-Backbone interact. energy: -1.220 local terms energy: -396.637495 where: bonds (distance) C4'-P energy: -73.090 bonds (distance) P-C4' energy: -68.917 flat angles C4'-P-C4' energy: -89.802 flat angles P-C4'-P energy: -53.710 tors. eta vs tors. theta energy: -111.119 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1356.164627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.164627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.862578 (E_RNA) where: Base-Base interactions energy: -976.105 where: short stacking energy: -390.760 Base-Backbone interact. energy: 0.287 local terms energy: -381.044077 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -75.379 flat angles C4'-P-C4' energy: -83.252 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -104.774 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: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1326.424269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.424269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.456378 (E_RNA) where: Base-Base interactions energy: -953.734 where: short stacking energy: -377.358 Base-Backbone interact. energy: -1.176 local terms energy: -374.546758 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -78.493 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -108.525 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1293.527835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.527835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.517693 (E_RNA) where: Base-Base interactions energy: -929.924 where: short stacking energy: -373.919 Base-Backbone interact. energy: -0.503 local terms energy: -367.090716 where: bonds (distance) C4'-P energy: -78.477 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -75.866 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -111.079 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1244.358193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.358193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.210131 (E_RNA) where: Base-Base interactions energy: -909.471 where: short stacking energy: -345.959 Base-Backbone interact. energy: -2.072 local terms energy: -335.667878 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -94.457 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1193.273116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.273116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.109353 (E_RNA) where: Base-Base interactions energy: -854.731 where: short stacking energy: -332.662 Base-Backbone interact. energy: -2.266 local terms energy: -339.112855 where: bonds (distance) C4'-P energy: -63.934 bonds (distance) P-C4' energy: -80.014 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1596.027513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.027513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.761738 (E_RNA) where: Base-Base interactions energy: -1164.135 where: short stacking energy: -457.181 Base-Backbone interact. energy: -1.010 local terms energy: -431.616343 where: bonds (distance) C4'-P energy: -81.390 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -94.847 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -126.796 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1554.547839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.547839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.619189 (E_RNA) where: Base-Base interactions energy: -1112.628 where: short stacking energy: -452.158 Base-Backbone interact. energy: -0.464 local terms energy: -448.715265 where: bonds (distance) C4'-P energy: -82.282 bonds (distance) P-C4' energy: -81.347 flat angles C4'-P-C4' energy: -93.186 flat angles P-C4'-P energy: -61.930 tors. eta vs tors. theta energy: -129.970 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1530.293813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.293813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.470169 (E_RNA) where: Base-Base interactions energy: -1095.366 where: short stacking energy: -456.702 Base-Backbone interact. energy: -2.133 local terms energy: -433.970973 where: bonds (distance) C4'-P energy: -74.858 bonds (distance) P-C4' energy: -78.212 flat angles C4'-P-C4' energy: -84.967 flat angles P-C4'-P energy: -66.092 tors. eta vs tors. theta energy: -129.842 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: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1407.217716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.217716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.074253 (E_RNA) where: Base-Base interactions energy: -1000.587 where: short stacking energy: -399.182 Base-Backbone interact. energy: -0.497 local terms energy: -407.990387 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -78.131 flat angles C4'-P-C4' energy: -90.061 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -115.392 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1375.941130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.941130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.093614 (E_RNA) where: Base-Base interactions energy: -979.765 where: short stacking energy: -394.730 Base-Backbone interact. energy: -1.998 local terms energy: -397.330726 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -85.260 flat angles C4'-P-C4' energy: -78.095 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -112.904 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1339.609349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.609349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.916804 (E_RNA) where: Base-Base interactions energy: -960.103 where: short stacking energy: -389.563 Base-Backbone interact. energy: -2.186 local terms energy: -378.627571 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -86.494 flat angles C4'-P-C4' energy: -80.647 flat angles P-C4'-P energy: -57.335 tors. eta vs tors. theta energy: -102.700 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1300.344736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.344736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.843489 (E_RNA) where: Base-Base interactions energy: -955.162 where: short stacking energy: -370.931 Base-Backbone interact. energy: 1.110 local terms energy: -348.791958 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -75.462 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -96.085 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1301.634465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.634465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.639888 (E_RNA) where: Base-Base interactions energy: -931.070 where: short stacking energy: -367.398 Base-Backbone interact. energy: -0.600 local terms energy: -372.969386 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -71.627 flat angles C4'-P-C4' energy: -87.966 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -104.894 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1253.468223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.468223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.923424 (E_RNA) where: Base-Base interactions energy: -913.608 where: short stacking energy: -350.375 Base-Backbone interact. energy: -0.178 local terms energy: -341.137233 where: bonds (distance) C4'-P energy: -68.207 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -73.208 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -88.439 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: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1172.063235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.063235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.775836 (E_RNA) where: Base-Base interactions energy: -861.246 where: short stacking energy: -333.789 Base-Backbone interact. energy: 3.933 local terms energy: -316.462427 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -70.049 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -93.990 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1595.319103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.319103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.827378 (E_RNA) where: Base-Base interactions energy: -1170.114 where: short stacking energy: -468.953 Base-Backbone interact. energy: -0.961 local terms energy: -424.752077 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -79.923 flat angles C4'-P-C4' energy: -93.348 flat angles P-C4'-P energy: -65.702 tors. eta vs tors. theta energy: -122.177 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: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1537.683733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.683733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.027471 (E_RNA) where: Base-Base interactions energy: -1114.217 where: short stacking energy: -445.073 Base-Backbone interact. energy: -0.401 local terms energy: -430.409000 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -82.328 flat angles C4'-P-C4' energy: -99.281 flat angles P-C4'-P energy: -57.734 tors. eta vs tors. theta energy: -125.081 Dist. restrs. and SS energy: 7.344 (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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1513.337437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.337437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.373187 (E_RNA) where: Base-Base interactions energy: -1077.751 where: short stacking energy: -422.956 Base-Backbone interact. energy: -0.697 local terms energy: -435.925246 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -95.774 flat angles P-C4'-P energy: -65.186 tors. eta vs tors. theta energy: -121.538 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: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1440.480986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.480986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.278185 (E_RNA) where: Base-Base interactions energy: -1032.104 where: short stacking energy: -405.934 Base-Backbone interact. energy: -0.935 local terms energy: -412.238661 where: bonds (distance) C4'-P energy: -72.509 bonds (distance) P-C4' energy: -83.432 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -56.032 tors. eta vs tors. theta energy: -113.388 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1372.798319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.798319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.859825 (E_RNA) where: Base-Base interactions energy: -988.949 where: short stacking energy: -390.057 Base-Backbone interact. energy: -1.420 local terms energy: -388.490579 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -107.770 Dist. restrs. and SS energy: 6.062 (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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1345.643355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.643355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.210359 (E_RNA) where: Base-Base interactions energy: -964.768 where: short stacking energy: -378.552 Base-Backbone interact. energy: -1.555 local terms energy: -381.887457 where: bonds (distance) C4'-P energy: -82.424 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -74.903 flat angles P-C4'-P energy: -56.395 tors. eta vs tors. theta energy: -104.542 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1314.426692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.426692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.174595 (E_RNA) where: Base-Base interactions energy: -925.504 where: short stacking energy: -355.440 Base-Backbone interact. energy: -1.038 local terms energy: -388.632799 where: bonds (distance) C4'-P energy: -74.058 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -86.907 flat angles P-C4'-P energy: -60.400 tors. eta vs tors. theta energy: -95.633 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1311.786237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.786237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.858958 (E_RNA) where: Base-Base interactions energy: -952.568 where: short stacking energy: -389.432 Base-Backbone interact. energy: 2.592 local terms energy: -365.882952 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -73.780 flat angles C4'-P-C4' energy: -81.138 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -110.528 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1248.623699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.623699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.660543 (E_RNA) where: Base-Base interactions energy: -906.762 where: short stacking energy: -355.910 Base-Backbone interact. energy: -2.493 local terms energy: -341.405531 where: bonds (distance) C4'-P energy: -71.026 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -49.082 tors. eta vs tors. theta energy: -86.570 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1206.873373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.873373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.774023 (E_RNA) where: Base-Base interactions energy: -876.774 where: short stacking energy: -340.100 Base-Backbone interact. energy: 2.756 local terms energy: -334.756484 where: bonds (distance) C4'-P energy: -65.001 bonds (distance) P-C4' energy: -67.751 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -100.906 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1590.929396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.929396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.543892 (E_RNA) where: Base-Base interactions energy: -1159.495 where: short stacking energy: -455.935 Base-Backbone interact. energy: -1.740 local terms energy: -430.308251 where: bonds (distance) C4'-P energy: -76.810 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -96.712 flat angles P-C4'-P energy: -58.189 tors. eta vs tors. theta energy: -124.564 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1542.841442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.841442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.050523 (E_RNA) where: Base-Base interactions energy: -1096.454 where: short stacking energy: -432.388 Base-Backbone interact. energy: -1.089 local terms energy: -447.507586 where: bonds (distance) C4'-P energy: -69.433 bonds (distance) P-C4' energy: -81.089 flat angles C4'-P-C4' energy: -98.576 flat angles P-C4'-P energy: -71.725 tors. eta vs tors. theta energy: -126.684 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1524.611604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.611604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.449123 (E_RNA) where: Base-Base interactions energy: -1094.164 where: short stacking energy: -432.974 Base-Backbone interact. energy: -0.360 local terms energy: -430.925188 where: bonds (distance) C4'-P energy: -74.654 bonds (distance) P-C4' energy: -69.769 flat angles C4'-P-C4' energy: -95.412 flat angles P-C4'-P energy: -65.382 tors. eta vs tors. theta energy: -125.708 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1445.848112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.848112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.960637 (E_RNA) where: Base-Base interactions energy: -1024.687 where: short stacking energy: -409.022 Base-Backbone interact. energy: -1.014 local terms energy: -425.259154 where: bonds (distance) C4'-P energy: -78.426 bonds (distance) P-C4' energy: -80.780 flat angles C4'-P-C4' energy: -88.140 flat angles P-C4'-P energy: -59.571 tors. eta vs tors. theta energy: -118.342 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1377.765959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.765959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.115340 (E_RNA) where: Base-Base interactions energy: -976.935 where: short stacking energy: -401.969 Base-Backbone interact. energy: -2.707 local terms energy: -401.473343 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -83.870 flat angles P-C4'-P energy: -62.279 tors. eta vs tors. theta energy: -113.232 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1329.575724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.575724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.952892 (E_RNA) where: Base-Base interactions energy: -956.818 where: short stacking energy: -389.629 Base-Backbone interact. energy: -0.080 local terms energy: -378.055115 where: bonds (distance) C4'-P energy: -70.863 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -83.930 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -95.528 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1332.231357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.231357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.812049 (E_RNA) where: Base-Base interactions energy: -944.541 where: short stacking energy: -373.263 Base-Backbone interact. energy: -0.336 local terms energy: -388.935299 where: bonds (distance) C4'-P energy: -72.784 bonds (distance) P-C4' energy: -73.677 flat angles C4'-P-C4' energy: -82.371 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -106.173 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1294.611228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.611228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.589113 (E_RNA) where: Base-Base interactions energy: -936.591 where: short stacking energy: -371.506 Base-Backbone interact. energy: -1.105 local terms energy: -360.893341 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -74.769 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -101.175 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1296.482798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.482798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.095870 (E_RNA) where: Base-Base interactions energy: -934.822 where: short stacking energy: -356.664 Base-Backbone interact. energy: -2.233 local terms energy: -361.040753 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -60.601 tors. eta vs tors. theta energy: -93.888 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1183.753998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.753998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.899226 (E_RNA) where: Base-Base interactions energy: -866.166 where: short stacking energy: -338.405 Base-Backbone interact. energy: -0.639 local terms energy: -320.094735 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -74.971 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1606.680578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.680578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.994410 (E_RNA) where: Base-Base interactions energy: -1158.003 where: short stacking energy: -449.344 Base-Backbone interact. energy: -1.092 local terms energy: -447.899129 where: bonds (distance) C4'-P energy: -87.081 bonds (distance) P-C4' energy: -84.542 flat angles C4'-P-C4' energy: -91.377 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -129.689 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: 292 Temperature: 0.950000 Total energy: -1563.387722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.387722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.471763 (E_RNA) where: Base-Base interactions energy: -1105.387 where: short stacking energy: -446.761 Base-Backbone interact. energy: -2.382 local terms energy: -456.703285 where: bonds (distance) C4'-P energy: -84.184 bonds (distance) P-C4' energy: -85.043 flat angles C4'-P-C4' energy: -93.785 flat angles P-C4'-P energy: -61.682 tors. eta vs tors. theta energy: -132.010 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1538.341629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.341629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.323846 (E_RNA) where: Base-Base interactions energy: -1119.789 where: short stacking energy: -458.011 Base-Backbone interact. energy: -0.269 local terms energy: -419.266220 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -70.977 flat angles C4'-P-C4' energy: -96.934 flat angles P-C4'-P energy: -65.245 tors. eta vs tors. theta energy: -123.538 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1464.761868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.761868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.473308 (E_RNA) where: Base-Base interactions energy: -1061.927 where: short stacking energy: -419.672 Base-Backbone interact. energy: -0.246 local terms energy: -406.300084 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -73.209 flat angles C4'-P-C4' energy: -88.501 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -121.676 Dist. restrs. and SS energy: 3.711 (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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1374.568239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.568239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.813454 (E_RNA) where: Base-Base interactions energy: -972.359 where: short stacking energy: -393.466 Base-Backbone interact. energy: -1.279 local terms energy: -402.174985 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -75.681 flat angles C4'-P-C4' energy: -92.690 flat angles P-C4'-P energy: -61.951 tors. eta vs tors. theta energy: -110.624 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: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1366.273833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.273833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.104483 (E_RNA) where: Base-Base interactions energy: -976.338 where: short stacking energy: -390.741 Base-Backbone interact. energy: -1.637 local terms energy: -389.128577 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -90.331 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -109.958 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1321.124227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.124227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.567959 (E_RNA) where: Base-Base interactions energy: -948.609 where: short stacking energy: -367.232 Base-Backbone interact. energy: 5.263 local terms energy: -378.222136 where: bonds (distance) C4'-P energy: -65.452 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -80.529 flat angles P-C4'-P energy: -60.983 tors. eta vs tors. theta energy: -96.342 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1288.918910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.918910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.389900 (E_RNA) where: Base-Base interactions energy: -921.767 where: short stacking energy: -380.875 Base-Backbone interact. energy: 0.054 local terms energy: -370.677129 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -80.250 flat angles P-C4'-P energy: -59.492 tors. eta vs tors. theta energy: -101.033 Dist. restrs. and SS energy: 3.471 (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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1208.906547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.906547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.149577 (E_RNA) where: Base-Base interactions energy: -886.124 where: short stacking energy: -336.633 Base-Backbone interact. energy: -1.041 local terms energy: -324.984246 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -70.893 flat angles C4'-P-C4' energy: -74.245 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -85.754 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1239.578262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.578262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.979677 (E_RNA) where: Base-Base interactions energy: -895.967 where: short stacking energy: -347.127 Base-Backbone interact. energy: -0.671 local terms energy: -345.340918 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -82.571 flat angles P-C4'-P energy: -51.155 tors. eta vs tors. theta energy: -98.675 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1589.403869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.403869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.444358 (E_RNA) where: Base-Base interactions energy: -1136.608 where: short stacking energy: -448.063 Base-Backbone interact. energy: 1.282 local terms energy: -455.118694 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -99.981 flat angles C4'-P-C4' energy: -92.247 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -128.008 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: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1554.108229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.108229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.410442 (E_RNA) where: Base-Base interactions energy: -1108.989 where: short stacking energy: -446.785 Base-Backbone interact. energy: 0.774 local terms energy: -448.195404 where: bonds (distance) C4'-P energy: -74.648 bonds (distance) P-C4' energy: -81.022 flat angles C4'-P-C4' energy: -92.898 flat angles P-C4'-P energy: -69.486 tors. eta vs tors. theta energy: -130.140 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1506.821959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.821959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.950539 (E_RNA) where: Base-Base interactions energy: -1068.022 where: short stacking energy: -425.212 Base-Backbone interact. energy: -3.603 local terms energy: -436.326487 where: bonds (distance) C4'-P energy: -81.160 bonds (distance) P-C4' energy: -75.995 flat angles C4'-P-C4' energy: -92.327 flat angles P-C4'-P energy: -62.529 tors. eta vs tors. theta energy: -124.315 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: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1465.485125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.485125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.122271 (E_RNA) where: Base-Base interactions energy: -1059.871 where: short stacking energy: -415.676 Base-Backbone interact. energy: 0.215 local terms energy: -409.466728 where: bonds (distance) C4'-P energy: -74.406 bonds (distance) P-C4' energy: -81.415 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -62.605 tors. eta vs tors. theta energy: -116.750 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1370.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.871508 (E_RNA) where: Base-Base interactions energy: -979.508 where: short stacking energy: -386.151 Base-Backbone interact. energy: 5.054 local terms energy: -396.418344 where: bonds (distance) C4'-P energy: -72.799 bonds (distance) P-C4' energy: -71.412 flat angles C4'-P-C4' energy: -89.464 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -100.753 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1346.725182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.725182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.970173 (E_RNA) where: Base-Base interactions energy: -951.205 where: short stacking energy: -383.447 Base-Backbone interact. energy: -1.806 local terms energy: -394.959615 where: bonds (distance) C4'-P energy: -68.716 bonds (distance) P-C4' energy: -77.677 flat angles C4'-P-C4' energy: -74.709 flat angles P-C4'-P energy: -64.065 tors. eta vs tors. theta energy: -109.793 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1327.382219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.382219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.636551 (E_RNA) where: Base-Base interactions energy: -956.772 where: short stacking energy: -368.071 Base-Backbone interact. energy: -0.440 local terms energy: -371.423992 where: bonds (distance) C4'-P energy: -79.474 bonds (distance) P-C4' energy: -75.229 flat angles C4'-P-C4' energy: -73.611 flat angles P-C4'-P energy: -48.849 tors. eta vs tors. theta energy: -94.262 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1298.997923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.997923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.370125 (E_RNA) where: Base-Base interactions energy: -934.663 where: short stacking energy: -355.633 Base-Backbone interact. energy: 2.255 local terms energy: -367.962332 where: bonds (distance) C4'-P energy: -75.684 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -76.549 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -101.317 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1240.414562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.414562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.309092 (E_RNA) where: Base-Base interactions energy: -902.014 where: short stacking energy: -351.613 Base-Backbone interact. energy: -1.658 local terms energy: -342.637218 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -81.263 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -92.687 Dist. restrs. and SS energy: 5.895 (S_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: 293 Temperature: 1.350000 Total energy: -1230.494374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.494374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.916780 (E_RNA) where: Base-Base interactions energy: -890.317 where: short stacking energy: -335.388 Base-Backbone interact. energy: 2.249 local terms energy: -349.848568 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -73.862 flat angles C4'-P-C4' energy: -73.605 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -91.652 Dist. restrs. and SS energy: 7.422 (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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1593.895579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.895579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.836136 (E_RNA) where: Base-Base interactions energy: -1153.430 where: short stacking energy: -435.808 Base-Backbone interact. energy: -0.954 local terms energy: -440.452611 where: bonds (distance) C4'-P energy: -80.345 bonds (distance) P-C4' energy: -79.179 flat angles C4'-P-C4' energy: -91.500 flat angles P-C4'-P energy: -61.326 tors. eta vs tors. theta energy: -128.103 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1557.538010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.538010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.316579 (E_RNA) where: Base-Base interactions energy: -1122.739 where: short stacking energy: -466.443 Base-Backbone interact. energy: -0.699 local terms energy: -436.879236 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -84.366 flat angles C4'-P-C4' energy: -88.863 flat angles P-C4'-P energy: -65.320 tors. eta vs tors. theta energy: -132.780 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1495.851761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.851761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.434011 (E_RNA) where: Base-Base interactions energy: -1070.342 where: short stacking energy: -439.225 Base-Backbone interact. energy: -0.629 local terms energy: -426.462915 where: bonds (distance) C4'-P energy: -74.967 bonds (distance) P-C4' energy: -72.667 flat angles C4'-P-C4' energy: -84.843 flat angles P-C4'-P energy: -67.026 tors. eta vs tors. theta energy: -126.960 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1464.594026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.594026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.702949 (E_RNA) where: Base-Base interactions energy: -1042.929 where: short stacking energy: -403.730 Base-Backbone interact. energy: 0.066 local terms energy: -422.839918 where: bonds (distance) C4'-P energy: -71.580 bonds (distance) P-C4' energy: -81.144 flat angles C4'-P-C4' energy: -91.430 flat angles P-C4'-P energy: -62.332 tors. eta vs tors. theta energy: -116.355 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1392.771979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.771979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.712456 (E_RNA) where: Base-Base interactions energy: -1013.143 where: short stacking energy: -399.944 Base-Backbone interact. energy: 0.320 local terms energy: -380.889459 where: bonds (distance) C4'-P energy: -72.915 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -78.514 flat angles P-C4'-P energy: -56.994 tors. eta vs tors. theta energy: -104.195 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: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1366.201755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.201755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.291045 (E_RNA) where: Base-Base interactions energy: -1003.942 where: short stacking energy: -400.454 Base-Backbone interact. energy: -0.701 local terms energy: -362.648024 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -82.387 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1337.893746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.893746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.705566 (E_RNA) where: Base-Base interactions energy: -956.534 where: short stacking energy: -384.643 Base-Backbone interact. energy: -1.801 local terms energy: -380.369819 where: bonds (distance) C4'-P energy: -72.016 bonds (distance) P-C4' energy: -78.689 flat angles C4'-P-C4' energy: -80.100 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -102.581 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1284.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.074701 (E_RNA) where: Base-Base interactions energy: -933.074 where: short stacking energy: -363.038 Base-Backbone interact. energy: -1.834 local terms energy: -353.167387 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -76.156 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -57.973 tors. eta vs tors. theta energy: -93.737 Dist. restrs. and SS energy: 3.966 (S_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: 294 Temperature: 1.300000 Total energy: -1257.041340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.041340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.692610 (E_RNA) where: Base-Base interactions energy: -931.740 where: short stacking energy: -360.293 Base-Backbone interact. energy: 0.036 local terms energy: -331.988534 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -57.202 tors. eta vs tors. theta energy: -98.695 Dist. restrs. and SS energy: 6.651 (S_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: 294 Temperature: 1.350000 Total energy: -1194.734941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.734941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.998228 (E_RNA) where: Base-Base interactions energy: -863.482 where: short stacking energy: -329.589 Base-Backbone interact. energy: 0.541 local terms energy: -337.056565 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -71.889 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -90.277 Dist. restrs. and SS energy: 5.263 (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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1573.925673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.925673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.909264 (E_RNA) where: Base-Base interactions energy: -1145.516 where: short stacking energy: -434.776 Base-Backbone interact. energy: 0.795 local terms energy: -430.188112 where: bonds (distance) C4'-P energy: -69.759 bonds (distance) P-C4' energy: -87.326 flat angles C4'-P-C4' energy: -87.340 flat angles P-C4'-P energy: -65.807 tors. eta vs tors. theta energy: -119.956 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1551.238572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.238572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.627788 (E_RNA) where: Base-Base interactions energy: -1104.231 where: short stacking energy: -449.123 Base-Backbone interact. energy: -1.364 local terms energy: -449.033008 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -86.955 flat angles C4'-P-C4' energy: -87.620 flat angles P-C4'-P energy: -64.597 tors. eta vs tors. theta energy: -135.751 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1508.747132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.747132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.988035 (E_RNA) where: Base-Base interactions energy: -1098.869 where: short stacking energy: -439.258 Base-Backbone interact. energy: -0.835 local terms energy: -413.283788 where: bonds (distance) C4'-P energy: -79.139 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -98.114 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -121.995 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1488.935108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.935108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.912007 (E_RNA) where: Base-Base interactions energy: -1070.892 where: short stacking energy: -421.600 Base-Backbone interact. energy: -1.355 local terms energy: -417.664418 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -76.903 flat angles C4'-P-C4' energy: -88.861 flat angles P-C4'-P energy: -61.045 tors. eta vs tors. theta energy: -121.869 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1381.566195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.566195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.915221 (E_RNA) where: Base-Base interactions energy: -990.922 where: short stacking energy: -401.638 Base-Backbone interact. energy: 0.473 local terms energy: -392.466094 where: bonds (distance) C4'-P energy: -68.625 bonds (distance) P-C4' energy: -73.006 flat angles C4'-P-C4' energy: -84.264 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -107.416 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1333.631459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.631459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.352986 (E_RNA) where: Base-Base interactions energy: -964.377 where: short stacking energy: -378.488 Base-Backbone interact. energy: -1.521 local terms energy: -369.455162 where: bonds (distance) C4'-P energy: -69.161 bonds (distance) P-C4' energy: -71.529 flat angles C4'-P-C4' energy: -78.865 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -102.001 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1312.026876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.026876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.204199 (E_RNA) where: Base-Base interactions energy: -945.005 where: short stacking energy: -370.825 Base-Backbone interact. energy: -1.755 local terms energy: -366.444086 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -76.537 flat angles C4'-P-C4' energy: -83.526 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -92.033 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1251.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.829510 (E_RNA) where: Base-Base interactions energy: -914.502 where: short stacking energy: -373.048 Base-Backbone interact. energy: -1.555 local terms energy: -339.772876 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -102.656 Dist. restrs. and SS energy: 4.403 (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: 295 Temperature: 1.300000 Total energy: -1251.323130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.323130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.827910 (E_RNA) where: Base-Base interactions energy: -894.478 where: short stacking energy: -338.676 Base-Backbone interact. energy: 1.555 local terms energy: -359.905197 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -92.194 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1125.898440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.898440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.810676 (E_RNA) where: Base-Base interactions energy: -819.686 where: short stacking energy: -303.676 Base-Backbone interact. energy: 1.460 local terms energy: -315.585313 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -72.499 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1597.664237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.664237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.323929 (E_RNA) where: Base-Base interactions energy: -1156.027 where: short stacking energy: -444.056 Base-Backbone interact. energy: 0.245 local terms energy: -442.541320 where: bonds (distance) C4'-P energy: -78.720 bonds (distance) P-C4' energy: -80.440 flat angles C4'-P-C4' energy: -96.568 flat angles P-C4'-P energy: -53.971 tors. eta vs tors. theta energy: -132.842 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1552.752857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.752857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.392061 (E_RNA) where: Base-Base interactions energy: -1117.405 where: short stacking energy: -465.158 Base-Backbone interact. energy: -1.834 local terms energy: -437.153440 where: bonds (distance) C4'-P energy: -84.538 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -92.577 flat angles P-C4'-P energy: -61.139 tors. eta vs tors. theta energy: -137.289 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1502.619631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.619631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.986997 (E_RNA) where: Base-Base interactions energy: -1089.420 where: short stacking energy: -421.162 Base-Backbone interact. energy: 0.288 local terms energy: -414.854680 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -78.011 flat angles C4'-P-C4' energy: -87.242 flat angles P-C4'-P energy: -61.745 tors. eta vs tors. theta energy: -119.239 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: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1468.795188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.795188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.548244 (E_RNA) where: Base-Base interactions energy: -1057.927 where: short stacking energy: -412.349 Base-Backbone interact. energy: -1.798 local terms energy: -412.822856 where: bonds (distance) C4'-P energy: -79.360 bonds (distance) P-C4' energy: -75.840 flat angles C4'-P-C4' energy: -93.381 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -116.312 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1348.268732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.268732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.160953 (E_RNA) where: Base-Base interactions energy: -971.131 where: short stacking energy: -368.329 Base-Backbone interact. energy: 0.918 local terms energy: -379.947883 where: bonds (distance) C4'-P energy: -68.881 bonds (distance) P-C4' energy: -77.241 flat angles C4'-P-C4' energy: -84.867 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -94.683 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1362.421464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.421464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.529732 (E_RNA) where: Base-Base interactions energy: -982.878 where: short stacking energy: -392.883 Base-Backbone interact. energy: 0.042 local terms energy: -380.694101 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -68.846 flat angles C4'-P-C4' energy: -86.375 flat angles P-C4'-P energy: -57.368 tors. eta vs tors. theta energy: -106.589 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1289.964240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.964240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.385837 (E_RNA) where: Base-Base interactions energy: -909.859 where: short stacking energy: -352.059 Base-Backbone interact. energy: -1.714 local terms energy: -379.812974 where: bonds (distance) C4'-P energy: -70.271 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -90.816 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -94.367 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1271.618141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.618141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.699202 (E_RNA) where: Base-Base interactions energy: -916.352 where: short stacking energy: -368.865 Base-Backbone interact. energy: 5.542 local terms energy: -364.888793 where: bonds (distance) C4'-P energy: -74.009 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -99.564 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1261.956675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.956675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.560223 (E_RNA) where: Base-Base interactions energy: -883.369 where: short stacking energy: -337.272 Base-Backbone interact. energy: -1.281 local terms energy: -378.910644 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -78.839 flat angles C4'-P-C4' energy: -81.999 flat angles P-C4'-P energy: -58.421 tors. eta vs tors. theta energy: -94.326 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1142.427123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.427123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.143893 (E_RNA) where: Base-Base interactions energy: -812.610 where: short stacking energy: -312.245 Base-Backbone interact. energy: 0.695 local terms energy: -336.229249 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -75.370 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -84.076 Dist. restrs. and SS energy: 5.717 (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: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1594.158159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.158159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.733289 (E_RNA) where: Base-Base interactions energy: -1134.608 where: short stacking energy: -438.467 Base-Backbone interact. energy: -2.137 local terms energy: -457.988614 where: bonds (distance) C4'-P energy: -90.165 bonds (distance) P-C4' energy: -90.884 flat angles C4'-P-C4' energy: -91.336 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -125.624 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1550.120504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.120504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.536112 (E_RNA) where: Base-Base interactions energy: -1113.193 where: short stacking energy: -464.262 Base-Backbone interact. energy: -1.383 local terms energy: -437.959515 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -91.750 flat angles P-C4'-P energy: -69.891 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1491.907157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.907157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.858923 (E_RNA) where: Base-Base interactions energy: -1065.698 where: short stacking energy: -431.505 Base-Backbone interact. energy: -0.157 local terms energy: -427.003705 where: bonds (distance) C4'-P energy: -81.893 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -91.654 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -118.104 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1496.381652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.046034 (E_RNA) where: Base-Base interactions energy: -1086.020 where: short stacking energy: -439.744 Base-Backbone interact. energy: -0.297 local terms energy: -417.729596 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -93.994 flat angles P-C4'-P energy: -63.946 tors. eta vs tors. theta energy: -126.539 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1372.621118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.621118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.641564 (E_RNA) where: Base-Base interactions energy: -966.705 where: short stacking energy: -387.269 Base-Backbone interact. energy: -0.125 local terms energy: -408.811437 where: bonds (distance) C4'-P energy: -74.402 bonds (distance) P-C4' energy: -78.631 flat angles C4'-P-C4' energy: -93.928 flat angles P-C4'-P energy: -59.247 tors. eta vs tors. theta energy: -102.604 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1396.604374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.604374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.583237 (E_RNA) where: Base-Base interactions energy: -1020.494 where: short stacking energy: -413.872 Base-Backbone interact. energy: 0.992 local terms energy: -378.081418 where: bonds (distance) C4'-P energy: -61.493 bonds (distance) P-C4' energy: -65.065 flat angles C4'-P-C4' energy: -82.432 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -116.582 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1325.326931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.326931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.301756 (E_RNA) where: Base-Base interactions energy: -948.137 where: short stacking energy: -379.293 Base-Backbone interact. energy: -1.201 local terms energy: -379.745167 where: bonds (distance) C4'-P energy: -78.422 bonds (distance) P-C4' energy: -66.095 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -58.241 tors. eta vs tors. theta energy: -104.561 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1300.008807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.008807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.044064 (E_RNA) where: Base-Base interactions energy: -950.652 where: short stacking energy: -374.839 Base-Backbone interact. energy: 2.130 local terms energy: -353.355339 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -101.270 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1233.397912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.397912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.887450 (E_RNA) where: Base-Base interactions energy: -864.602 where: short stacking energy: -349.104 Base-Backbone interact. energy: -0.095 local terms energy: -374.190560 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -84.807 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -95.022 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1127.085095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.085095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.150677 (E_RNA) where: Base-Base interactions energy: -821.333 where: short stacking energy: -307.358 Base-Backbone interact. energy: 2.964 local terms energy: -314.781195 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -77.579 Dist. restrs. and SS energy: 6.066 (S_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: 298 Temperature: 0.900000 Total energy: -1615.230426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.230426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.280836 (E_RNA) where: Base-Base interactions energy: -1176.490 where: short stacking energy: -462.384 Base-Backbone interact. energy: 0.317 local terms energy: -440.107727 where: bonds (distance) C4'-P energy: -76.630 bonds (distance) P-C4' energy: -80.681 flat angles C4'-P-C4' energy: -89.253 flat angles P-C4'-P energy: -61.509 tors. eta vs tors. theta energy: -132.034 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1544.375108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.375108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.036942 (E_RNA) where: Base-Base interactions energy: -1102.044 where: short stacking energy: -460.264 Base-Backbone interact. energy: -1.106 local terms energy: -444.886981 where: bonds (distance) C4'-P energy: -70.766 bonds (distance) P-C4' energy: -81.016 flat angles C4'-P-C4' energy: -89.885 flat angles P-C4'-P energy: -66.506 tors. eta vs tors. theta energy: -136.713 Dist. restrs. and SS energy: 3.662 (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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1507.304254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.304254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.998444 (E_RNA) where: Base-Base interactions energy: -1097.109 where: short stacking energy: -443.318 Base-Backbone interact. energy: 1.395 local terms energy: -412.284525 where: bonds (distance) C4'-P energy: -65.490 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -88.815 flat angles P-C4'-P energy: -61.645 tors. eta vs tors. theta energy: -127.709 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1466.657079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.657079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.920637 (E_RNA) where: Base-Base interactions energy: -1066.211 where: short stacking energy: -442.442 Base-Backbone interact. energy: -0.747 local terms energy: -406.961877 where: bonds (distance) C4'-P energy: -61.146 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -83.873 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -128.293 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1426.072436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.072436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.855070 (E_RNA) where: Base-Base interactions energy: -1022.943 where: short stacking energy: -415.289 Base-Backbone interact. energy: -0.895 local terms energy: -403.017984 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -85.150 flat angles C4'-P-C4' energy: -81.893 flat angles P-C4'-P energy: -62.473 tors. eta vs tors. theta energy: -115.020 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1350.593668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.593668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.885625 (E_RNA) where: Base-Base interactions energy: -963.972 where: short stacking energy: -384.658 Base-Backbone interact. energy: -1.085 local terms energy: -390.829295 where: bonds (distance) C4'-P energy: -74.917 bonds (distance) P-C4' energy: -74.894 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -53.388 tors. eta vs tors. theta energy: -102.336 Dist. restrs. and SS energy: 5.292 (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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1306.643849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.643849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.457805 (E_RNA) where: Base-Base interactions energy: -948.267 where: short stacking energy: -379.940 Base-Backbone interact. energy: -0.453 local terms energy: -359.829212 where: bonds (distance) C4'-P energy: -66.392 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -83.652 flat angles P-C4'-P energy: -53.355 tors. eta vs tors. theta energy: -100.490 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1309.408760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.408760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.188879 (E_RNA) where: Base-Base interactions energy: -942.748 where: short stacking energy: -361.961 Base-Backbone interact. energy: -2.732 local terms energy: -364.709168 where: bonds (distance) C4'-P energy: -67.870 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -90.254 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -95.690 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1244.014252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.014252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.684674 (E_RNA) where: Base-Base interactions energy: -892.781 where: short stacking energy: -344.032 Base-Backbone interact. energy: -0.607 local terms energy: -355.296432 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -84.243 flat angles C4'-P-C4' energy: -79.280 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -81.306 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1094.910174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.910174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.145217 (E_RNA) where: Base-Base interactions energy: -803.392 where: short stacking energy: -297.804 Base-Backbone interact. energy: 2.053 local terms energy: -301.805758 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -65.911 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: 8.235 (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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1596.860416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.860416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.403902 (E_RNA) where: Base-Base interactions energy: -1147.979 where: short stacking energy: -447.499 Base-Backbone interact. energy: -2.611 local terms energy: -449.813457 where: bonds (distance) C4'-P energy: -72.365 bonds (distance) P-C4' energy: -80.983 flat angles C4'-P-C4' energy: -96.233 flat angles P-C4'-P energy: -65.369 tors. eta vs tors. theta energy: -134.864 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1546.039312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.684402 (E_RNA) where: Base-Base interactions energy: -1091.780 where: short stacking energy: -461.546 Base-Backbone interact. energy: -2.031 local terms energy: -456.873537 where: bonds (distance) C4'-P energy: -73.227 bonds (distance) P-C4' energy: -88.986 flat angles C4'-P-C4' energy: -98.072 flat angles P-C4'-P energy: -68.630 tors. eta vs tors. theta energy: -127.959 Dist. restrs. and SS energy: 4.645 (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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1517.026723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.026723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.823542 (E_RNA) where: Base-Base interactions energy: -1094.940 where: short stacking energy: -444.251 Base-Backbone interact. energy: -2.630 local terms energy: -420.254019 where: bonds (distance) C4'-P energy: -72.399 bonds (distance) P-C4' energy: -74.819 flat angles C4'-P-C4' energy: -95.890 flat angles P-C4'-P energy: -56.694 tors. eta vs tors. theta energy: -120.452 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1477.734218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.734218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.557541 (E_RNA) where: Base-Base interactions energy: -1046.115 where: short stacking energy: -424.336 Base-Backbone interact. energy: 0.273 local terms energy: -436.715678 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -81.534 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -62.752 tors. eta vs tors. theta energy: -120.950 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1406.869419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.869419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.620402 (E_RNA) where: Base-Base interactions energy: -1004.129 where: short stacking energy: -375.657 Base-Backbone interact. energy: -0.866 local terms energy: -402.625600 where: bonds (distance) C4'-P energy: -63.392 bonds (distance) P-C4' energy: -78.517 flat angles C4'-P-C4' energy: -81.543 flat angles P-C4'-P energy: -69.861 tors. eta vs tors. theta energy: -109.312 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1350.817709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.817709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.594626 (E_RNA) where: Base-Base interactions energy: -966.888 where: short stacking energy: -389.739 Base-Backbone interact. energy: -0.749 local terms energy: -387.957087 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -77.549 flat angles C4'-P-C4' energy: -83.951 flat angles P-C4'-P energy: -59.786 tors. eta vs tors. theta energy: -109.001 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1319.434625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.434625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.401599 (E_RNA) where: Base-Base interactions energy: -948.305 where: short stacking energy: -358.382 Base-Backbone interact. energy: 4.012 local terms energy: -376.108841 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -103.977 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1307.210555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.210555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.098188 (E_RNA) where: Base-Base interactions energy: -936.871 where: short stacking energy: -371.292 Base-Backbone interact. energy: -2.130 local terms energy: -369.097142 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -101.301 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1259.614184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.614184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.905553 (E_RNA) where: Base-Base interactions energy: -920.729 where: short stacking energy: -363.928 Base-Backbone interact. energy: -0.568 local terms energy: -340.607739 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -74.883 flat angles C4'-P-C4' energy: -68.445 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -96.211 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1141.783225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.783225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.330640 (E_RNA) where: Base-Base interactions energy: -819.796 where: short stacking energy: -323.353 Base-Backbone interact. energy: -0.373 local terms energy: -326.161850 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -75.819 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -85.743 Dist. restrs. and SS energy: 4.547 (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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1572.516618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.516618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.442934 (E_RNA) where: Base-Base interactions energy: -1127.240 where: short stacking energy: -449.147 Base-Backbone interact. energy: -1.265 local terms energy: -445.938513 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -84.987 flat angles C4'-P-C4' energy: -92.346 flat angles P-C4'-P energy: -61.481 tors. eta vs tors. theta energy: -131.297 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1574.790651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.790651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.559651 (E_RNA) where: Base-Base interactions energy: -1124.719 where: short stacking energy: -432.132 Base-Backbone interact. energy: 3.255 local terms energy: -454.095828 where: bonds (distance) C4'-P energy: -80.341 bonds (distance) P-C4' energy: -87.007 flat angles C4'-P-C4' energy: -90.196 flat angles P-C4'-P energy: -69.250 tors. eta vs tors. theta energy: -127.301 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1540.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.174211 (E_RNA) where: Base-Base interactions energy: -1110.740 where: short stacking energy: -443.144 Base-Backbone interact. energy: -2.044 local terms energy: -428.390393 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -83.844 flat angles C4'-P-C4' energy: -84.276 flat angles P-C4'-P energy: -55.557 tors. eta vs tors. theta energy: -128.876 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1492.550217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.550217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.432318 (E_RNA) where: Base-Base interactions energy: -1048.532 where: short stacking energy: -411.654 Base-Backbone interact. energy: 0.019 local terms energy: -446.918933 where: bonds (distance) C4'-P energy: -79.886 bonds (distance) P-C4' energy: -89.112 flat angles C4'-P-C4' energy: -94.104 flat angles P-C4'-P energy: -62.983 tors. eta vs tors. theta energy: -120.833 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1394.208258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.208258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.704620 (E_RNA) where: Base-Base interactions energy: -990.105 where: short stacking energy: -407.989 Base-Backbone interact. energy: -1.440 local terms energy: -404.160052 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -77.904 flat angles C4'-P-C4' energy: -85.354 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -122.827 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1367.344005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.344005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.642382 (E_RNA) where: Base-Base interactions energy: -976.565 where: short stacking energy: -390.486 Base-Backbone interact. energy: -0.058 local terms energy: -395.019777 where: bonds (distance) C4'-P energy: -79.005 bonds (distance) P-C4' energy: -77.872 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -107.295 Dist. restrs. and SS energy: 4.298 (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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1313.088669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.088669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.913534 (E_RNA) where: Base-Base interactions energy: -964.617 where: short stacking energy: -367.261 Base-Backbone interact. energy: 1.378 local terms energy: -350.674768 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -70.037 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -51.787 tors. eta vs tors. theta energy: -91.898 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1289.496993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.496993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.641764 (E_RNA) where: Base-Base interactions energy: -939.499 where: short stacking energy: -376.346 Base-Backbone interact. energy: 1.208 local terms energy: -352.350544 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -83.337 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -98.598 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1236.086670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.086670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.565146 (E_RNA) where: Base-Base interactions energy: -907.993 where: short stacking energy: -369.206 Base-Backbone interact. energy: 3.800 local terms energy: -336.371611 where: bonds (distance) C4'-P energy: -72.008 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -94.173 Dist. restrs. and SS energy: 4.478 (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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1118.131797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.131797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.541633 (E_RNA) where: Base-Base interactions energy: -776.147 where: short stacking energy: -291.910 Base-Backbone interact. energy: -1.049 local terms energy: -354.345430 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -82.462 flat angles C4'-P-C4' energy: -85.775 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: 13.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1570.728225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.728225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.594195 (E_RNA) where: Base-Base interactions energy: -1114.425 where: short stacking energy: -452.878 Base-Backbone interact. energy: -0.353 local terms energy: -457.816021 where: bonds (distance) C4'-P energy: -85.672 bonds (distance) P-C4' energy: -82.139 flat angles C4'-P-C4' energy: -93.299 flat angles P-C4'-P energy: -62.710 tors. eta vs tors. theta energy: -133.996 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1574.993581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.993581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.375562 (E_RNA) where: Base-Base interactions energy: -1140.358 where: short stacking energy: -452.269 Base-Backbone interact. energy: -2.091 local terms energy: -434.925824 where: bonds (distance) C4'-P energy: -84.065 bonds (distance) P-C4' energy: -80.580 flat angles C4'-P-C4' energy: -86.253 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -124.282 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1524.215011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.215011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.025537 (E_RNA) where: Base-Base interactions energy: -1109.223 where: short stacking energy: -411.234 Base-Backbone interact. energy: 0.815 local terms energy: -416.617480 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -88.327 flat angles C4'-P-C4' energy: -85.708 flat angles P-C4'-P energy: -57.928 tors. eta vs tors. theta energy: -115.494 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1479.601632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.601632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.607896 (E_RNA) where: Base-Base interactions energy: -1064.138 where: short stacking energy: -421.654 Base-Backbone interact. energy: -1.041 local terms energy: -419.428301 where: bonds (distance) C4'-P energy: -69.827 bonds (distance) P-C4' energy: -82.095 flat angles C4'-P-C4' energy: -85.089 flat angles P-C4'-P energy: -61.359 tors. eta vs tors. theta energy: -121.059 Dist. restrs. and SS energy: 5.006 (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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1387.033585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.033585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.428568 (E_RNA) where: Base-Base interactions energy: -996.128 where: short stacking energy: -398.718 Base-Backbone interact. energy: -0.580 local terms energy: -391.720354 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -87.343 flat angles P-C4'-P energy: -64.553 tors. eta vs tors. theta energy: -101.097 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1344.333880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.333880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.583773 (E_RNA) where: Base-Base interactions energy: -965.909 where: short stacking energy: -389.862 Base-Backbone interact. energy: -1.359 local terms energy: -378.315744 where: bonds (distance) C4'-P energy: -62.958 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -80.964 flat angles P-C4'-P energy: -55.716 tors. eta vs tors. theta energy: -109.950 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1347.056711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.056711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.084778 (E_RNA) where: Base-Base interactions energy: -970.002 where: short stacking energy: -401.827 Base-Backbone interact. energy: -1.785 local terms energy: -376.297987 where: bonds (distance) C4'-P energy: -66.444 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -88.755 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -102.812 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: 301 Temperature: 1.250000 Total energy: -1281.100269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.100269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.734608 (E_RNA) where: Base-Base interactions energy: -921.687 where: short stacking energy: -371.461 Base-Backbone interact. energy: 0.660 local terms energy: -361.707765 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -70.488 flat angles C4'-P-C4' energy: -78.696 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -94.935 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1256.191016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.191016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.365298 (E_RNA) where: Base-Base interactions energy: -908.795 where: short stacking energy: -345.899 Base-Backbone interact. energy: -0.415 local terms energy: -350.155063 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -91.803 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1117.893019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.893019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.192005 (E_RNA) where: Base-Base interactions energy: -822.380 where: short stacking energy: -319.403 Base-Backbone interact. energy: -1.457 local terms energy: -303.355429 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -64.742 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -86.703 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1579.454461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.454461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.472687 (E_RNA) where: Base-Base interactions energy: -1129.389 where: short stacking energy: -454.529 Base-Backbone interact. energy: -2.265 local terms energy: -448.818809 where: bonds (distance) C4'-P energy: -85.378 bonds (distance) P-C4' energy: -80.031 flat angles C4'-P-C4' energy: -90.973 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -125.462 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1549.965498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.965498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.207470 (E_RNA) where: Base-Base interactions energy: -1111.542 where: short stacking energy: -455.990 Base-Backbone interact. energy: -1.632 local terms energy: -439.033096 where: bonds (distance) C4'-P energy: -70.661 bonds (distance) P-C4' energy: -90.742 flat angles C4'-P-C4' energy: -90.144 flat angles P-C4'-P energy: -57.997 tors. eta vs tors. theta energy: -129.490 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1544.476557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.476557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.608178 (E_RNA) where: Base-Base interactions energy: -1117.337 where: short stacking energy: -431.152 Base-Backbone interact. energy: -3.575 local terms energy: -424.695710 where: bonds (distance) C4'-P energy: -79.509 bonds (distance) P-C4' energy: -70.671 flat angles C4'-P-C4' energy: -89.610 flat angles P-C4'-P energy: -58.499 tors. eta vs tors. theta energy: -126.407 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1474.691132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.691132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.882171 (E_RNA) where: Base-Base interactions energy: -1060.331 where: short stacking energy: -390.651 Base-Backbone interact. energy: -1.240 local terms energy: -414.311071 where: bonds (distance) C4'-P energy: -78.509 bonds (distance) P-C4' energy: -71.452 flat angles C4'-P-C4' energy: -94.747 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -114.220 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1412.599982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.599982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.858301 (E_RNA) where: Base-Base interactions energy: -1012.100 where: short stacking energy: -405.213 Base-Backbone interact. energy: -1.814 local terms energy: -400.944778 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -79.655 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -60.231 tors. eta vs tors. theta energy: -119.668 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1356.111032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.111032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.554582 (E_RNA) where: Base-Base interactions energy: -964.207 where: short stacking energy: -374.282 Base-Backbone interact. energy: 0.304 local terms energy: -393.651702 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -58.524 tors. eta vs tors. theta energy: -105.780 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1328.324813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.324813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.990091 (E_RNA) where: Base-Base interactions energy: -958.733 where: short stacking energy: -359.677 Base-Backbone interact. energy: -2.009 local terms energy: -368.247921 where: bonds (distance) C4'-P energy: -66.440 bonds (distance) P-C4' energy: -76.411 flat angles C4'-P-C4' energy: -78.264 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -97.362 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1295.098923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.098923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.001495 (E_RNA) where: Base-Base interactions energy: -940.309 where: short stacking energy: -361.233 Base-Backbone interact. energy: -0.306 local terms energy: -356.387126 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -79.724 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -90.643 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1237.876828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.876828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.293780 (E_RNA) where: Base-Base interactions energy: -891.657 where: short stacking energy: -348.785 Base-Backbone interact. energy: -0.411 local terms energy: -349.225813 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -93.581 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1123.183915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.183915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.991621 (E_RNA) where: Base-Base interactions energy: -800.915 where: short stacking energy: -314.276 Base-Backbone interact. energy: 1.029 local terms energy: -337.106267 where: bonds (distance) C4'-P energy: -68.029 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -71.000 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: 13.808 (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: 303 Temperature: 0.900000 Total energy: -1555.959696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.959696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.331220 (E_RNA) where: Base-Base interactions energy: -1128.480 where: short stacking energy: -437.453 Base-Backbone interact. energy: -3.203 local terms energy: -424.648599 where: bonds (distance) C4'-P energy: -85.261 bonds (distance) P-C4' energy: -80.006 flat angles C4'-P-C4' energy: -78.877 flat angles P-C4'-P energy: -61.764 tors. eta vs tors. theta energy: -118.741 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1565.499845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.499845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.213479 (E_RNA) where: Base-Base interactions energy: -1108.577 where: short stacking energy: -446.841 Base-Backbone interact. energy: -0.471 local terms energy: -457.165997 where: bonds (distance) C4'-P energy: -82.625 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -95.659 flat angles P-C4'-P energy: -70.637 tors. eta vs tors. theta energy: -129.438 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: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1525.693463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.693463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.057542 (E_RNA) where: Base-Base interactions energy: -1098.812 where: short stacking energy: -421.402 Base-Backbone interact. energy: -2.469 local terms energy: -424.775987 where: bonds (distance) C4'-P energy: -72.881 bonds (distance) P-C4' energy: -89.488 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -111.784 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1499.007954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.007954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.647159 (E_RNA) where: Base-Base interactions energy: -1067.240 where: short stacking energy: -422.161 Base-Backbone interact. energy: -0.771 local terms energy: -432.635256 where: bonds (distance) C4'-P energy: -70.867 bonds (distance) P-C4' energy: -85.530 flat angles C4'-P-C4' energy: -93.547 flat angles P-C4'-P energy: -58.629 tors. eta vs tors. theta energy: -124.062 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1391.361578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.361578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.964297 (E_RNA) where: Base-Base interactions energy: -977.057 where: short stacking energy: -402.235 Base-Backbone interact. energy: 0.506 local terms energy: -416.414006 where: bonds (distance) C4'-P energy: -81.987 bonds (distance) P-C4' energy: -73.989 flat angles C4'-P-C4' energy: -82.950 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -118.189 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: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1358.650593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.650593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.443961 (E_RNA) where: Base-Base interactions energy: -989.187 where: short stacking energy: -389.916 Base-Backbone interact. energy: 0.350 local terms energy: -370.607263 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -79.069 flat angles C4'-P-C4' energy: -78.476 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -100.154 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1340.846725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.846725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.561275 (E_RNA) where: Base-Base interactions energy: -975.744 where: short stacking energy: -384.386 Base-Backbone interact. energy: -0.514 local terms energy: -365.302818 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -83.784 flat angles P-C4'-P energy: -55.268 tors. eta vs tors. theta energy: -112.228 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: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1259.763604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.763604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.519412 (E_RNA) where: Base-Base interactions energy: -908.232 where: short stacking energy: -347.790 Base-Backbone interact. energy: -1.787 local terms energy: -352.500259 where: bonds (distance) C4'-P energy: -78.896 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -75.177 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -92.235 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1274.968154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.968154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.633399 (E_RNA) where: Base-Base interactions energy: -916.804 where: short stacking energy: -369.987 Base-Backbone interact. energy: -1.172 local terms energy: -358.657150 where: bonds (distance) C4'-P energy: -69.732 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -56.663 tors. eta vs tors. theta energy: -100.307 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1134.388627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.388627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.164286 (E_RNA) where: Base-Base interactions energy: -840.911 where: short stacking energy: -328.634 Base-Backbone interact. energy: -1.084 local terms energy: -297.170126 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1575.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.259202 (E_RNA) where: Base-Base interactions energy: -1118.909 where: short stacking energy: -442.306 Base-Backbone interact. energy: -1.948 local terms energy: -455.402068 where: bonds (distance) C4'-P energy: -94.655 bonds (distance) P-C4' energy: -85.882 flat angles C4'-P-C4' energy: -85.420 flat angles P-C4'-P energy: -67.422 tors. eta vs tors. theta energy: -122.023 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1562.177134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.177134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.159748 (E_RNA) where: Base-Base interactions energy: -1114.363 where: short stacking energy: -468.142 Base-Backbone interact. energy: -2.818 local terms energy: -447.979025 where: bonds (distance) C4'-P energy: -79.386 bonds (distance) P-C4' energy: -78.689 flat angles C4'-P-C4' energy: -95.170 flat angles P-C4'-P energy: -63.444 tors. eta vs tors. theta energy: -131.290 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1506.494622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.494622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.733460 (E_RNA) where: Base-Base interactions energy: -1088.972 where: short stacking energy: -434.053 Base-Backbone interact. energy: -2.112 local terms energy: -418.649780 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -81.314 flat angles C4'-P-C4' energy: -94.333 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -123.367 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1505.771860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.771860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.444549 (E_RNA) where: Base-Base interactions energy: -1090.069 where: short stacking energy: -426.332 Base-Backbone interact. energy: -2.227 local terms energy: -414.147954 where: bonds (distance) C4'-P energy: -70.786 bonds (distance) P-C4' energy: -82.168 flat angles C4'-P-C4' energy: -82.176 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -116.714 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1405.593281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.593281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.140982 (E_RNA) where: Base-Base interactions energy: -1001.955 where: short stacking energy: -402.226 Base-Backbone interact. energy: -1.806 local terms energy: -402.379219 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -81.027 flat angles C4'-P-C4' energy: -87.158 flat angles P-C4'-P energy: -62.183 tors. eta vs tors. theta energy: -117.626 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: 304 Temperature: 1.150000 Total energy: -1353.490311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.490311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.687901 (E_RNA) where: Base-Base interactions energy: -966.333 where: short stacking energy: -390.963 Base-Backbone interact. energy: -0.215 local terms energy: -392.140321 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -84.146 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -109.301 Dist. restrs. and SS energy: 5.198 (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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1315.371395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.371395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.037750 (E_RNA) where: Base-Base interactions energy: -927.052 where: short stacking energy: -375.514 Base-Backbone interact. energy: 0.734 local terms energy: -390.719480 where: bonds (distance) C4'-P energy: -70.831 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -80.168 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -116.472 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1290.267222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.267222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.789547 (E_RNA) where: Base-Base interactions energy: -926.721 where: short stacking energy: -350.206 Base-Backbone interact. energy: -4.985 local terms energy: -361.083316 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -81.910 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -93.108 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1261.603010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.603010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.678045 (E_RNA) where: Base-Base interactions energy: -902.464 where: short stacking energy: -336.774 Base-Backbone interact. energy: -2.199 local terms energy: -358.014879 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -76.406 flat angles C4'-P-C4' energy: -77.905 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -97.086 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1143.560921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.560921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.064386 (E_RNA) where: Base-Base interactions energy: -820.070 where: short stacking energy: -322.254 Base-Backbone interact. energy: -1.930 local terms energy: -333.064040 where: bonds (distance) C4'-P energy: -73.158 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -72.484 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -78.590 Dist. restrs. and SS energy: 11.503 (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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1578.016552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.016552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.904106 (E_RNA) where: Base-Base interactions energy: -1133.292 where: short stacking energy: -444.070 Base-Backbone interact. energy: 3.644 local terms energy: -449.256935 where: bonds (distance) C4'-P energy: -83.457 bonds (distance) P-C4' energy: -81.805 flat angles C4'-P-C4' energy: -93.041 flat angles P-C4'-P energy: -69.119 tors. eta vs tors. theta energy: -121.835 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1557.729369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.729369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.807347 (E_RNA) where: Base-Base interactions energy: -1113.621 where: short stacking energy: -459.566 Base-Backbone interact. energy: -1.193 local terms energy: -446.992786 where: bonds (distance) C4'-P energy: -80.353 bonds (distance) P-C4' energy: -81.804 flat angles C4'-P-C4' energy: -90.293 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -138.107 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1511.167414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.167414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.924907 (E_RNA) where: Base-Base interactions energy: -1083.673 where: short stacking energy: -430.782 Base-Backbone interact. energy: -0.533 local terms energy: -431.719049 where: bonds (distance) C4'-P energy: -77.113 bonds (distance) P-C4' energy: -81.024 flat angles C4'-P-C4' energy: -88.681 flat angles P-C4'-P energy: -59.801 tors. eta vs tors. theta energy: -125.101 Dist. restrs. and SS energy: 4.757 (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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1505.958352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.958352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.803668 (E_RNA) where: Base-Base interactions energy: -1081.205 where: short stacking energy: -414.765 Base-Backbone interact. energy: -1.035 local terms energy: -424.563784 where: bonds (distance) C4'-P energy: -80.764 bonds (distance) P-C4' energy: -84.493 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -122.204 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1393.247897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.247897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.337662 (E_RNA) where: Base-Base interactions energy: -999.891 where: short stacking energy: -392.264 Base-Backbone interact. energy: -1.133 local terms energy: -393.314122 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -88.275 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -107.582 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1356.353386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.353386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.772756 (E_RNA) where: Base-Base interactions energy: -982.599 where: short stacking energy: -395.218 Base-Backbone interact. energy: -1.192 local terms energy: -380.982678 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -69.958 flat angles C4'-P-C4' energy: -81.348 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -116.286 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1324.018911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.018911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.186984 (E_RNA) where: Base-Base interactions energy: -955.745 where: short stacking energy: -359.145 Base-Backbone interact. energy: -0.784 local terms energy: -368.658006 where: bonds (distance) C4'-P energy: -64.493 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -75.874 flat angles P-C4'-P energy: -48.997 tors. eta vs tors. theta energy: -109.679 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1287.706266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.706266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.871756 (E_RNA) where: Base-Base interactions energy: -931.104 where: short stacking energy: -351.913 Base-Backbone interact. energy: -2.019 local terms energy: -355.749584 where: bonds (distance) C4'-P energy: -70.589 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -103.983 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1309.308523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.308523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.294949 (E_RNA) where: Base-Base interactions energy: -916.082 where: short stacking energy: -370.760 Base-Backbone interact. energy: -4.620 local terms energy: -391.592475 where: bonds (distance) C4'-P energy: -75.365 bonds (distance) P-C4' energy: -71.561 flat angles C4'-P-C4' energy: -85.919 flat angles P-C4'-P energy: -53.982 tors. eta vs tors. theta energy: -104.766 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1152.811918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.811918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.699117 (E_RNA) where: Base-Base interactions energy: -845.998 where: short stacking energy: -340.562 Base-Backbone interact. energy: 0.767 local terms energy: -316.467804 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -70.297 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -95.106 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1594.342225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.342225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.293984 (E_RNA) where: Base-Base interactions energy: -1143.738 where: short stacking energy: -450.811 Base-Backbone interact. energy: -0.580 local terms energy: -450.975959 where: bonds (distance) C4'-P energy: -77.416 bonds (distance) P-C4' energy: -83.975 flat angles C4'-P-C4' energy: -95.565 flat angles P-C4'-P energy: -62.226 tors. eta vs tors. theta energy: -131.793 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1547.093170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.093170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.182701 (E_RNA) where: Base-Base interactions energy: -1115.558 where: short stacking energy: -445.979 Base-Backbone interact. energy: -1.522 local terms energy: -435.057082 where: bonds (distance) C4'-P energy: -79.304 bonds (distance) P-C4' energy: -85.057 flat angles C4'-P-C4' energy: -86.854 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -127.532 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1556.722645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.722645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.400997 (E_RNA) where: Base-Base interactions energy: -1126.135 where: short stacking energy: -430.808 Base-Backbone interact. energy: -1.419 local terms energy: -429.846411 where: bonds (distance) C4'-P energy: -82.231 bonds (distance) P-C4' energy: -76.045 flat angles C4'-P-C4' energy: -93.764 flat angles P-C4'-P energy: -61.945 tors. eta vs tors. theta energy: -115.862 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1476.145288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.145288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.000973 (E_RNA) where: Base-Base interactions energy: -1059.913 where: short stacking energy: -415.586 Base-Backbone interact. energy: -2.236 local terms energy: -414.852349 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -70.972 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -63.121 tors. eta vs tors. theta energy: -120.151 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1380.822152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.822152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.446888 (E_RNA) where: Base-Base interactions energy: -980.837 where: short stacking energy: -398.511 Base-Backbone interact. energy: -0.685 local terms energy: -403.924499 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -80.049 flat angles C4'-P-C4' energy: -86.617 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -116.977 Dist. restrs. and SS energy: 4.625 (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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1360.289831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.289831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.087862 (E_RNA) where: Base-Base interactions energy: -974.655 where: short stacking energy: -384.915 Base-Backbone interact. energy: -1.944 local terms energy: -384.488303 where: bonds (distance) C4'-P energy: -61.432 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -85.417 flat angles P-C4'-P energy: -61.596 tors. eta vs tors. theta energy: -107.915 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1323.702924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.702924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.778958 (E_RNA) where: Base-Base interactions energy: -951.906 where: short stacking energy: -368.887 Base-Backbone interact. energy: -1.188 local terms energy: -371.685540 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -76.833 flat angles C4'-P-C4' energy: -86.801 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -105.971 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1300.278895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.278895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.515513 (E_RNA) where: Base-Base interactions energy: -938.507 where: short stacking energy: -377.084 Base-Backbone interact. energy: -1.865 local terms energy: -361.144037 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -104.474 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1235.156078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.156078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.822937 (E_RNA) where: Base-Base interactions energy: -875.572 where: short stacking energy: -343.520 Base-Backbone interact. energy: -1.234 local terms energy: -361.016842 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -89.518 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: 2.667 (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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1142.258007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.258007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.909868 (E_RNA) where: Base-Base interactions energy: -822.093 where: short stacking energy: -317.763 Base-Backbone interact. energy: 1.416 local terms energy: -335.232866 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -78.163 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -88.929 Dist. restrs. and SS energy: 13.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1600.959270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.959270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.440788 (E_RNA) where: Base-Base interactions energy: -1155.242 where: short stacking energy: -457.873 Base-Backbone interact. energy: -1.877 local terms energy: -444.321793 where: bonds (distance) C4'-P energy: -82.774 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -93.579 flat angles P-C4'-P energy: -67.698 tors. eta vs tors. theta energy: -124.546 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: 307 Temperature: 0.950000 Total energy: -1558.471344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.471344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.329994 (E_RNA) where: Base-Base interactions energy: -1127.739 where: short stacking energy: -457.675 Base-Backbone interact. energy: 3.545 local terms energy: -440.514513 where: bonds (distance) C4'-P energy: -76.247 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -95.913 flat angles P-C4'-P energy: -62.571 tors. eta vs tors. theta energy: -128.560 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1538.419266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.419266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.645474 (E_RNA) where: Base-Base interactions energy: -1098.981 where: short stacking energy: -427.856 Base-Backbone interact. energy: 2.719 local terms energy: -443.383802 where: bonds (distance) C4'-P energy: -83.106 bonds (distance) P-C4' energy: -90.829 flat angles C4'-P-C4' energy: -95.596 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -114.320 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1459.971268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.971268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.473081 (E_RNA) where: Base-Base interactions energy: -1024.094 where: short stacking energy: -408.725 Base-Backbone interact. energy: -1.503 local terms energy: -436.876449 where: bonds (distance) C4'-P energy: -83.721 bonds (distance) P-C4' energy: -79.724 flat angles C4'-P-C4' energy: -99.788 flat angles P-C4'-P energy: -52.362 tors. eta vs tors. theta energy: -121.280 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1423.436010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.436010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.302068 (E_RNA) where: Base-Base interactions energy: -992.902 where: short stacking energy: -391.283 Base-Backbone interact. energy: -1.446 local terms energy: -430.953921 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -87.289 flat angles C4'-P-C4' energy: -91.751 flat angles P-C4'-P energy: -68.576 tors. eta vs tors. theta energy: -118.603 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1337.734468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.734468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.840945 (E_RNA) where: Base-Base interactions energy: -958.396 where: short stacking energy: -392.578 Base-Backbone interact. energy: 0.800 local terms energy: -382.422055 where: bonds (distance) C4'-P energy: -57.877 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -113.894 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1344.756557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.756557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.493683 (E_RNA) where: Base-Base interactions energy: -960.310 where: short stacking energy: -404.151 Base-Backbone interact. energy: -1.450 local terms energy: -386.733524 where: bonds (distance) C4'-P energy: -72.669 bonds (distance) P-C4' energy: -68.187 flat angles C4'-P-C4' energy: -78.566 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -121.172 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1272.583517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.583517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.285392 (E_RNA) where: Base-Base interactions energy: -943.866 where: short stacking energy: -376.618 Base-Backbone interact. energy: 4.779 local terms energy: -335.198216 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -80.806 flat angles P-C4'-P energy: -52.400 tors. eta vs tors. theta energy: -91.591 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1289.141161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.141161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.569031 (E_RNA) where: Base-Base interactions energy: -938.781 where: short stacking energy: -372.038 Base-Backbone interact. energy: 0.011 local terms energy: -353.798343 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -97.939 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1133.169114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.169114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.093939 (E_RNA) where: Base-Base interactions energy: -834.545 where: short stacking energy: -343.010 Base-Backbone interact. energy: -0.720 local terms energy: -310.829410 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -83.724 Dist. restrs. and SS energy: 12.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1592.550651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.550651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.618831 (E_RNA) where: Base-Base interactions energy: -1134.528 where: short stacking energy: -451.247 Base-Backbone interact. energy: -2.166 local terms energy: -457.924830 where: bonds (distance) C4'-P energy: -86.535 bonds (distance) P-C4' energy: -84.451 flat angles C4'-P-C4' energy: -93.618 flat angles P-C4'-P energy: -67.029 tors. eta vs tors. theta energy: -126.293 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1543.556376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.556376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.615059 (E_RNA) where: Base-Base interactions energy: -1101.595 where: short stacking energy: -462.954 Base-Backbone interact. energy: -1.478 local terms energy: -443.542566 where: bonds (distance) C4'-P energy: -74.821 bonds (distance) P-C4' energy: -76.304 flat angles C4'-P-C4' energy: -89.046 flat angles P-C4'-P energy: -64.090 tors. eta vs tors. theta energy: -139.283 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1526.513609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.513609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.473117 (E_RNA) where: Base-Base interactions energy: -1123.752 where: short stacking energy: -429.451 Base-Backbone interact. energy: 2.803 local terms energy: -406.524269 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -82.455 flat angles C4'-P-C4' energy: -88.647 flat angles P-C4'-P energy: -60.636 tors. eta vs tors. theta energy: -117.659 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1460.127991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.127991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.361862 (E_RNA) where: Base-Base interactions energy: -1050.229 where: short stacking energy: -403.673 Base-Backbone interact. energy: -1.471 local terms energy: -411.661750 where: bonds (distance) C4'-P energy: -80.131 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -93.906 flat angles P-C4'-P energy: -58.141 tors. eta vs tors. theta energy: -110.796 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1380.048451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.048451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.043917 (E_RNA) where: Base-Base interactions energy: -975.282 where: short stacking energy: -405.052 Base-Backbone interact. energy: -0.319 local terms energy: -406.442417 where: bonds (distance) C4'-P energy: -76.041 bonds (distance) P-C4' energy: -73.678 flat angles C4'-P-C4' energy: -79.995 flat angles P-C4'-P energy: -59.439 tors. eta vs tors. theta energy: -117.289 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1351.943752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.943752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.452995 (E_RNA) where: Base-Base interactions energy: -951.220 where: short stacking energy: -374.089 Base-Backbone interact. energy: -2.627 local terms energy: -399.605837 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -82.182 flat angles C4'-P-C4' energy: -87.004 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -107.912 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1337.921038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.921038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.577830 (E_RNA) where: Base-Base interactions energy: -959.307 where: short stacking energy: -386.592 Base-Backbone interact. energy: 3.784 local terms energy: -385.054670 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -75.515 flat angles C4'-P-C4' energy: -70.897 flat angles P-C4'-P energy: -57.101 tors. eta vs tors. theta energy: -103.793 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1299.291954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.291954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.082997 (E_RNA) where: Base-Base interactions energy: -970.319 where: short stacking energy: -382.906 Base-Backbone interact. energy: -2.304 local terms energy: -327.459542 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -71.026 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -100.881 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1295.386320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.386320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.156201 (E_RNA) where: Base-Base interactions energy: -907.284 where: short stacking energy: -363.962 Base-Backbone interact. energy: -2.775 local terms energy: -390.096974 where: bonds (distance) C4'-P energy: -84.425 bonds (distance) P-C4' energy: -82.094 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -52.669 tors. eta vs tors. theta energy: -89.211 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1154.713624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.713624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.579991 (E_RNA) where: Base-Base interactions energy: -825.310 where: short stacking energy: -329.676 Base-Backbone interact. energy: -1.081 local terms energy: -335.188253 where: bonds (distance) C4'-P energy: -64.576 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -85.483 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1591.581220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.581220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.319361 (E_RNA) where: Base-Base interactions energy: -1146.523 where: short stacking energy: -458.355 Base-Backbone interact. energy: -1.350 local terms energy: -444.445876 where: bonds (distance) C4'-P energy: -81.120 bonds (distance) P-C4' energy: -79.734 flat angles C4'-P-C4' energy: -94.883 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -130.539 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1575.477568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.477568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.840070 (E_RNA) where: Base-Base interactions energy: -1124.607 where: short stacking energy: -455.901 Base-Backbone interact. energy: -0.362 local terms energy: -455.871632 where: bonds (distance) C4'-P energy: -81.073 bonds (distance) P-C4' energy: -90.066 flat angles C4'-P-C4' energy: -89.997 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -135.189 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1546.106649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.106649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.665811 (E_RNA) where: Base-Base interactions energy: -1111.178 where: short stacking energy: -451.736 Base-Backbone interact. energy: -0.534 local terms energy: -434.953799 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -88.812 flat angles C4'-P-C4' energy: -95.534 flat angles P-C4'-P energy: -63.311 tors. eta vs tors. theta energy: -119.818 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1471.197202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.197202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.835291 (E_RNA) where: Base-Base interactions energy: -1074.564 where: short stacking energy: -420.916 Base-Backbone interact. energy: -1.581 local terms energy: -397.689873 where: bonds (distance) C4'-P energy: -71.471 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -95.192 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -117.011 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1347.678701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.678701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.369457 (E_RNA) where: Base-Base interactions energy: -968.620 where: short stacking energy: -378.144 Base-Backbone interact. energy: -0.266 local terms energy: -380.483106 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -76.196 flat angles C4'-P-C4' energy: -73.949 flat angles P-C4'-P energy: -61.334 tors. eta vs tors. theta energy: -104.140 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1360.071487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.071487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.263822 (E_RNA) where: Base-Base interactions energy: -960.822 where: short stacking energy: -385.916 Base-Backbone interact. energy: 1.244 local terms energy: -404.685792 where: bonds (distance) C4'-P energy: -71.383 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -92.148 flat angles P-C4'-P energy: -58.242 tors. eta vs tors. theta energy: -109.811 Dist. restrs. and SS energy: 4.192 (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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1294.755965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.755965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.627711 (E_RNA) where: Base-Base interactions energy: -956.726 where: short stacking energy: -389.326 Base-Backbone interact. energy: 0.944 local terms energy: -343.845969 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -77.009 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -97.065 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1301.385880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.385880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.821377 (E_RNA) where: Base-Base interactions energy: -954.709 where: short stacking energy: -364.241 Base-Backbone interact. energy: -2.909 local terms energy: -344.203414 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -70.512 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -51.970 tors. eta vs tors. theta energy: -92.427 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1249.607949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.607949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.332049 (E_RNA) where: Base-Base interactions energy: -904.381 where: short stacking energy: -343.781 Base-Backbone interact. energy: -0.871 local terms energy: -352.080706 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -57.376 tors. eta vs tors. theta energy: -98.148 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1144.761840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.761840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.837255 (E_RNA) where: Base-Base interactions energy: -820.575 where: short stacking energy: -321.487 Base-Backbone interact. energy: -2.945 local terms energy: -334.317281 where: bonds (distance) C4'-P energy: -66.334 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -85.285 Dist. restrs. and SS energy: 13.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1570.665547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.665547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.711976 (E_RNA) where: Base-Base interactions energy: -1134.487 where: short stacking energy: -453.968 Base-Backbone interact. energy: -1.693 local terms energy: -437.531942 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -81.563 flat angles C4'-P-C4' energy: -90.427 flat angles P-C4'-P energy: -64.274 tors. eta vs tors. theta energy: -133.291 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1571.622503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.622503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.951040 (E_RNA) where: Base-Base interactions energy: -1125.359 where: short stacking energy: -428.174 Base-Backbone interact. energy: 1.806 local terms energy: -448.398005 where: bonds (distance) C4'-P energy: -75.490 bonds (distance) P-C4' energy: -87.375 flat angles C4'-P-C4' energy: -95.896 flat angles P-C4'-P energy: -61.862 tors. eta vs tors. theta energy: -127.774 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1539.873822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.873822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.465616 (E_RNA) where: Base-Base interactions energy: -1120.479 where: short stacking energy: -438.855 Base-Backbone interact. energy: -1.722 local terms energy: -418.264183 where: bonds (distance) C4'-P energy: -74.570 bonds (distance) P-C4' energy: -77.097 flat angles C4'-P-C4' energy: -88.667 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -120.678 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: 310 Temperature: 1.050000 Total energy: -1482.242572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.242572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.903226 (E_RNA) where: Base-Base interactions energy: -1055.923 where: short stacking energy: -424.808 Base-Backbone interact. energy: -2.991 local terms energy: -424.989171 where: bonds (distance) C4'-P energy: -68.838 bonds (distance) P-C4' energy: -82.230 flat angles C4'-P-C4' energy: -88.782 flat angles P-C4'-P energy: -61.458 tors. eta vs tors. theta energy: -123.680 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1354.671776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.671776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.500443 (E_RNA) where: Base-Base interactions energy: -982.254 where: short stacking energy: -398.572 Base-Backbone interact. energy: -1.301 local terms energy: -375.945805 where: bonds (distance) C4'-P energy: -64.283 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -83.471 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -102.517 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1360.655537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.655537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.074657 (E_RNA) where: Base-Base interactions energy: -992.658 where: short stacking energy: -411.508 Base-Backbone interact. energy: -0.698 local terms energy: -369.718280 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -64.555 flat angles C4'-P-C4' energy: -79.531 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -110.439 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1342.157647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.157647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.122152 (E_RNA) where: Base-Base interactions energy: -989.502 where: short stacking energy: -375.317 Base-Backbone interact. energy: 3.418 local terms energy: -357.037447 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -78.671 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -100.722 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1300.128326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.128326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.060968 (E_RNA) where: Base-Base interactions energy: -942.399 where: short stacking energy: -366.962 Base-Backbone interact. energy: -1.820 local terms energy: -356.841593 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -80.938 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -105.911 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1282.600976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.600976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.066016 (E_RNA) where: Base-Base interactions energy: -922.131 where: short stacking energy: -360.638 Base-Backbone interact. energy: -1.780 local terms energy: -365.155004 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -81.759 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -97.234 Dist. restrs. and SS energy: 6.465 (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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1135.989848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.989848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.710010 (E_RNA) where: Base-Base interactions energy: -833.001 where: short stacking energy: -335.149 Base-Backbone interact. energy: -1.439 local terms energy: -310.269616 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -84.946 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1564.957468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.957468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.002890 (E_RNA) where: Base-Base interactions energy: -1130.799 where: short stacking energy: -458.275 Base-Backbone interact. energy: -0.762 local terms energy: -434.442408 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -78.514 flat angles C4'-P-C4' energy: -93.035 flat angles P-C4'-P energy: -64.751 tors. eta vs tors. theta energy: -127.310 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1539.646282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.646282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.161575 (E_RNA) where: Base-Base interactions energy: -1097.952 where: short stacking energy: -437.841 Base-Backbone interact. energy: -0.950 local terms energy: -441.258954 where: bonds (distance) C4'-P energy: -80.769 bonds (distance) P-C4' energy: -74.366 flat angles C4'-P-C4' energy: -96.162 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -127.012 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1517.564450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.564450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.893514 (E_RNA) where: Base-Base interactions energy: -1079.191 where: short stacking energy: -437.673 Base-Backbone interact. energy: -2.153 local terms energy: -437.549156 where: bonds (distance) C4'-P energy: -74.191 bonds (distance) P-C4' energy: -82.131 flat angles C4'-P-C4' energy: -92.896 flat angles P-C4'-P energy: -63.004 tors. eta vs tors. theta energy: -125.327 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1498.814264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.814264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.265766 (E_RNA) where: Base-Base interactions energy: -1093.599 where: short stacking energy: -436.925 Base-Backbone interact. energy: 0.748 local terms energy: -410.413997 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -77.138 flat angles C4'-P-C4' energy: -94.542 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -120.356 Dist. restrs. and SS energy: 4.452 (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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1361.719661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.719661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.941910 (E_RNA) where: Base-Base interactions energy: -959.681 where: short stacking energy: -405.276 Base-Backbone interact. energy: -2.279 local terms energy: -400.982088 where: bonds (distance) C4'-P energy: -68.951 bonds (distance) P-C4' energy: -76.185 flat angles C4'-P-C4' energy: -83.932 flat angles P-C4'-P energy: -53.627 tors. eta vs tors. theta energy: -118.288 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1348.669136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.669136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.593142 (E_RNA) where: Base-Base interactions energy: -955.011 where: short stacking energy: -374.452 Base-Backbone interact. energy: -1.087 local terms energy: -393.495201 where: bonds (distance) C4'-P energy: -73.707 bonds (distance) P-C4' energy: -81.170 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -103.420 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1308.582418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.582418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.498146 (E_RNA) where: Base-Base interactions energy: -938.480 where: short stacking energy: -386.871 Base-Backbone interact. energy: 1.730 local terms energy: -378.747946 where: bonds (distance) C4'-P energy: -64.205 bonds (distance) P-C4' energy: -74.595 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -106.544 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1311.125208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.125208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.308080 (E_RNA) where: Base-Base interactions energy: -934.826 where: short stacking energy: -364.873 Base-Backbone interact. energy: -1.640 local terms energy: -381.842101 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -74.974 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -112.504 Dist. restrs. and SS energy: 7.183 (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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1310.766003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.766003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.126483 (E_RNA) where: Base-Base interactions energy: -950.748 where: short stacking energy: -368.589 Base-Backbone interact. energy: 2.243 local terms energy: -363.621100 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -79.442 flat angles C4'-P-C4' energy: -87.716 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -102.360 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1129.835332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.835332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.504506 (E_RNA) where: Base-Base interactions energy: -834.427 where: short stacking energy: -308.367 Base-Backbone interact. energy: -1.059 local terms energy: -310.017551 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -71.072 flat angles P-C4'-P energy: -48.382 tors. eta vs tors. theta energy: -77.422 Dist. restrs. and SS energy: 15.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1564.727237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.727237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.710339 (E_RNA) where: Base-Base interactions energy: -1128.882 where: short stacking energy: -448.962 Base-Backbone interact. energy: -2.239 local terms energy: -437.589772 where: bonds (distance) C4'-P energy: -76.583 bonds (distance) P-C4' energy: -81.061 flat angles C4'-P-C4' energy: -87.402 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -127.360 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1547.107515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.107515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.079845 (E_RNA) where: Base-Base interactions energy: -1120.224 where: short stacking energy: -474.233 Base-Backbone interact. energy: -1.518 local terms energy: -427.338275 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -76.148 flat angles C4'-P-C4' energy: -96.525 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -123.861 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1516.688381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.688381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.439054 (E_RNA) where: Base-Base interactions energy: -1102.120 where: short stacking energy: -439.716 Base-Backbone interact. energy: 0.048 local terms energy: -415.367515 where: bonds (distance) C4'-P energy: -76.086 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -94.295 flat angles P-C4'-P energy: -47.140 tors. eta vs tors. theta energy: -126.257 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1472.996099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.996099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.825648 (E_RNA) where: Base-Base interactions energy: -1053.839 where: short stacking energy: -413.120 Base-Backbone interact. energy: 0.341 local terms energy: -421.327971 where: bonds (distance) C4'-P energy: -86.668 bonds (distance) P-C4' energy: -67.138 flat angles C4'-P-C4' energy: -95.011 flat angles P-C4'-P energy: -58.490 tors. eta vs tors. theta energy: -114.021 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1387.962089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.962089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.681849 (E_RNA) where: Base-Base interactions energy: -986.308 where: short stacking energy: -407.341 Base-Backbone interact. energy: -0.666 local terms energy: -402.707405 where: bonds (distance) C4'-P energy: -78.008 bonds (distance) P-C4' energy: -78.720 flat angles C4'-P-C4' energy: -78.779 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -112.024 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1334.408646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.408646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.675259 (E_RNA) where: Base-Base interactions energy: -970.517 where: short stacking energy: -393.502 Base-Backbone interact. energy: -2.654 local terms energy: -362.504774 where: bonds (distance) C4'-P energy: -66.324 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -80.792 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -104.211 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1331.419963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.419963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.925922 (E_RNA) where: Base-Base interactions energy: -951.397 where: short stacking energy: -377.675 Base-Backbone interact. energy: -0.503 local terms energy: -385.026565 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -82.141 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -112.775 Dist. restrs. and SS energy: 5.506 (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: 312 Temperature: 1.250000 Total energy: -1274.915116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.915116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.679592 (E_RNA) where: Base-Base interactions energy: -912.462 where: short stacking energy: -363.532 Base-Backbone interact. energy: 1.809 local terms energy: -370.026463 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -65.613 tors. eta vs tors. theta energy: -101.036 Dist. restrs. and SS energy: 5.764 (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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1272.417099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.417099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.779901 (E_RNA) where: Base-Base interactions energy: -930.884 where: short stacking energy: -350.562 Base-Backbone interact. energy: 2.438 local terms energy: -345.333813 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -70.052 flat angles C4'-P-C4' energy: -77.600 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -93.820 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1182.978034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.978034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.912513 (E_RNA) where: Base-Base interactions energy: -842.078 where: short stacking energy: -334.246 Base-Backbone interact. energy: 2.615 local terms energy: -354.449881 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -78.843 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -85.051 Dist. restrs. and SS energy: 10.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1576.300579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.300579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.068212 (E_RNA) where: Base-Base interactions energy: -1124.508 where: short stacking energy: -428.772 Base-Backbone interact. energy: -0.891 local terms energy: -455.737808 where: bonds (distance) C4'-P energy: -90.682 bonds (distance) P-C4' energy: -79.192 flat angles C4'-P-C4' energy: -92.843 flat angles P-C4'-P energy: -69.176 tors. eta vs tors. theta energy: -123.845 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1557.677750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.677750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.433138 (E_RNA) where: Base-Base interactions energy: -1129.567 where: short stacking energy: -444.859 Base-Backbone interact. energy: -0.214 local terms energy: -429.652436 where: bonds (distance) C4'-P energy: -76.214 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -96.143 flat angles P-C4'-P energy: -53.808 tors. eta vs tors. theta energy: -129.452 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1516.854616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.854616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.667989 (E_RNA) where: Base-Base interactions energy: -1101.001 where: short stacking energy: -442.566 Base-Backbone interact. energy: -1.454 local terms energy: -419.213611 where: bonds (distance) C4'-P energy: -82.492 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -81.952 flat angles P-C4'-P energy: -62.106 tors. eta vs tors. theta energy: -129.567 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1482.172836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.172836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.478523 (E_RNA) where: Base-Base interactions energy: -1065.628 where: short stacking energy: -428.207 Base-Backbone interact. energy: -0.345 local terms energy: -417.505078 where: bonds (distance) C4'-P energy: -77.525 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -87.466 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -113.032 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1374.529622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.529622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.818453 (E_RNA) where: Base-Base interactions energy: -969.242 where: short stacking energy: -412.288 Base-Backbone interact. energy: 1.113 local terms energy: -407.689766 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -75.764 flat angles C4'-P-C4' energy: -88.427 flat angles P-C4'-P energy: -58.535 tors. eta vs tors. theta energy: -116.739 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1345.036867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.036867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.045908 (E_RNA) where: Base-Base interactions energy: -956.248 where: short stacking energy: -356.038 Base-Backbone interact. energy: 0.646 local terms energy: -392.443638 where: bonds (distance) C4'-P energy: -70.628 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -89.593 flat angles P-C4'-P energy: -61.445 tors. eta vs tors. theta energy: -95.760 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1299.817911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.817911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.464188 (E_RNA) where: Base-Base interactions energy: -917.075 where: short stacking energy: -361.056 Base-Backbone interact. energy: 0.402 local terms energy: -384.791160 where: bonds (distance) C4'-P energy: -67.122 bonds (distance) P-C4' energy: -76.802 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -103.099 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1267.348390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.348390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.679774 (E_RNA) where: Base-Base interactions energy: -920.978 where: short stacking energy: -356.184 Base-Backbone interact. energy: -3.175 local terms energy: -344.527039 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -81.678 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -96.470 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1280.527821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.527821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.964034 (E_RNA) where: Base-Base interactions energy: -930.819 where: short stacking energy: -356.217 Base-Backbone interact. energy: -0.809 local terms energy: -352.336475 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -76.055 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -96.657 Dist. restrs. and SS energy: 3.436 (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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1132.551839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.551839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.833972 (E_RNA) where: Base-Base interactions energy: -831.129 where: short stacking energy: -328.979 Base-Backbone interact. energy: -2.251 local terms energy: -306.453633 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -75.465 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1593.218714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.218714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.954382 (E_RNA) where: Base-Base interactions energy: -1148.395 where: short stacking energy: -443.905 Base-Backbone interact. energy: 1.958 local terms energy: -448.517993 where: bonds (distance) C4'-P energy: -71.822 bonds (distance) P-C4' energy: -87.978 flat angles C4'-P-C4' energy: -90.165 flat angles P-C4'-P energy: -70.381 tors. eta vs tors. theta energy: -128.173 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: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1549.850835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.850835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.202580 (E_RNA) where: Base-Base interactions energy: -1120.947 where: short stacking energy: -446.948 Base-Backbone interact. energy: -2.691 local terms energy: -429.564123 where: bonds (distance) C4'-P energy: -77.001 bonds (distance) P-C4' energy: -80.389 flat angles C4'-P-C4' energy: -83.748 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -122.818 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1527.061153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.061153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.466112 (E_RNA) where: Base-Base interactions energy: -1104.270 where: short stacking energy: -433.196 Base-Backbone interact. energy: 0.236 local terms energy: -424.432261 where: bonds (distance) C4'-P energy: -72.835 bonds (distance) P-C4' energy: -78.635 flat angles C4'-P-C4' energy: -89.790 flat angles P-C4'-P energy: -62.553 tors. eta vs tors. theta energy: -120.620 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: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1479.044996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.044996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.017219 (E_RNA) where: Base-Base interactions energy: -1063.659 where: short stacking energy: -426.069 Base-Backbone interact. energy: -0.278 local terms energy: -416.080117 where: bonds (distance) C4'-P energy: -76.575 bonds (distance) P-C4' energy: -76.182 flat angles C4'-P-C4' energy: -89.605 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -115.655 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: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1369.735097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.735097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.234665 (E_RNA) where: Base-Base interactions energy: -996.573 where: short stacking energy: -398.233 Base-Backbone interact. energy: -0.910 local terms energy: -377.752349 where: bonds (distance) C4'-P energy: -62.168 bonds (distance) P-C4' energy: -70.366 flat angles C4'-P-C4' energy: -86.689 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -105.488 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1345.326991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.326991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.506985 (E_RNA) where: Base-Base interactions energy: -945.668 where: short stacking energy: -372.284 Base-Backbone interact. energy: -1.362 local terms energy: -400.477143 where: bonds (distance) C4'-P energy: -84.069 bonds (distance) P-C4' energy: -71.276 flat angles C4'-P-C4' energy: -89.488 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -102.403 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1335.972681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.972681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.102393 (E_RNA) where: Base-Base interactions energy: -976.289 where: short stacking energy: -394.938 Base-Backbone interact. energy: -0.814 local terms energy: -359.999970 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -77.939 flat angles P-C4'-P energy: -55.453 tors. eta vs tors. theta energy: -106.025 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1274.074589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.074589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.040081 (E_RNA) where: Base-Base interactions energy: -931.435 where: short stacking energy: -360.349 Base-Backbone interact. energy: 1.587 local terms energy: -345.191999 where: bonds (distance) C4'-P energy: -64.703 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -81.165 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -95.568 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1247.680101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.680101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.710559 (E_RNA) where: Base-Base interactions energy: -914.572 where: short stacking energy: -366.007 Base-Backbone interact. energy: -0.858 local terms energy: -339.714357 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -80.593 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -91.010 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1168.419883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.419883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.656263 (E_RNA) where: Base-Base interactions energy: -839.862 where: short stacking energy: -328.230 Base-Backbone interact. energy: -1.679 local terms energy: -334.115146 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -82.950 Dist. restrs. and SS energy: 7.236 (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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1597.005214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.005214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.245639 (E_RNA) where: Base-Base interactions energy: -1165.489 where: short stacking energy: -459.677 Base-Backbone interact. energy: -2.249 local terms energy: -432.507941 where: bonds (distance) C4'-P energy: -77.803 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -91.916 flat angles P-C4'-P energy: -64.194 tors. eta vs tors. theta energy: -120.430 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1559.457699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.457699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.520986 (E_RNA) where: Base-Base interactions energy: -1110.848 where: short stacking energy: -442.660 Base-Backbone interact. energy: 0.497 local terms energy: -451.169701 where: bonds (distance) C4'-P energy: -85.298 bonds (distance) P-C4' energy: -84.038 flat angles C4'-P-C4' energy: -96.903 flat angles P-C4'-P energy: -58.212 tors. eta vs tors. theta energy: -126.718 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1527.624911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.624911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.860397 (E_RNA) where: Base-Base interactions energy: -1095.082 where: short stacking energy: -418.895 Base-Backbone interact. energy: -0.689 local terms energy: -433.089097 where: bonds (distance) C4'-P energy: -89.407 bonds (distance) P-C4' energy: -81.587 flat angles C4'-P-C4' energy: -83.756 flat angles P-C4'-P energy: -57.794 tors. eta vs tors. theta energy: -120.545 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1486.575311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.575311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.040032 (E_RNA) where: Base-Base interactions energy: -1073.536 where: short stacking energy: -423.481 Base-Backbone interact. energy: -1.410 local terms energy: -413.094270 where: bonds (distance) C4'-P energy: -63.841 bonds (distance) P-C4' energy: -77.722 flat angles C4'-P-C4' energy: -86.348 flat angles P-C4'-P energy: -64.113 tors. eta vs tors. theta energy: -121.070 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1355.315593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.315593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.850046 (E_RNA) where: Base-Base interactions energy: -967.312 where: short stacking energy: -397.548 Base-Backbone interact. energy: -0.982 local terms energy: -389.556104 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -78.928 flat angles P-C4'-P energy: -63.539 tors. eta vs tors. theta energy: -109.114 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1343.417256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.417256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.271189 (E_RNA) where: Base-Base interactions energy: -976.503 where: short stacking energy: -365.789 Base-Backbone interact. energy: -1.835 local terms energy: -365.933194 where: bonds (distance) C4'-P energy: -82.955 bonds (distance) P-C4' energy: -73.902 flat angles C4'-P-C4' energy: -66.573 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -99.228 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1290.710722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.710722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.413467 (E_RNA) where: Base-Base interactions energy: -916.031 where: short stacking energy: -361.025 Base-Backbone interact. energy: 0.119 local terms energy: -377.501038 where: bonds (distance) C4'-P energy: -80.226 bonds (distance) P-C4' energy: -69.277 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -58.864 tors. eta vs tors. theta energy: -100.947 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1299.083665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.083665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.225638 (E_RNA) where: Base-Base interactions energy: -942.951 where: short stacking energy: -374.180 Base-Backbone interact. energy: -0.513 local terms energy: -359.761999 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -104.540 Dist. restrs. and SS energy: 4.142 (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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1273.621583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.621583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.060837 (E_RNA) where: Base-Base interactions energy: -917.909 where: short stacking energy: -367.652 Base-Backbone interact. energy: 3.395 local terms energy: -360.546801 where: bonds (distance) C4'-P energy: -70.360 bonds (distance) P-C4' energy: -72.779 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -93.943 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1148.771007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.771007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.902047 (E_RNA) where: Base-Base interactions energy: -837.291 where: short stacking energy: -322.723 Base-Backbone interact. energy: 2.634 local terms energy: -323.245540 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -64.370 flat angles C4'-P-C4' energy: -75.610 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -89.237 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1584.055215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.055215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.378153 (E_RNA) where: Base-Base interactions energy: -1141.907 where: short stacking energy: -463.479 Base-Backbone interact. energy: -0.870 local terms energy: -446.601278 where: bonds (distance) C4'-P energy: -77.450 bonds (distance) P-C4' energy: -83.091 flat angles C4'-P-C4' energy: -92.073 flat angles P-C4'-P energy: -67.608 tors. eta vs tors. theta energy: -126.379 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1554.660313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.660313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.854557 (E_RNA) where: Base-Base interactions energy: -1129.616 where: short stacking energy: -430.445 Base-Backbone interact. energy: -1.052 local terms energy: -426.186706 where: bonds (distance) C4'-P energy: -60.041 bonds (distance) P-C4' energy: -88.049 flat angles C4'-P-C4' energy: -88.191 flat angles P-C4'-P energy: -66.910 tors. eta vs tors. theta energy: -122.996 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1538.009957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.009957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.749034 (E_RNA) where: Base-Base interactions energy: -1103.932 where: short stacking energy: -442.752 Base-Backbone interact. energy: -1.258 local terms energy: -433.559040 where: bonds (distance) C4'-P energy: -79.974 bonds (distance) P-C4' energy: -83.286 flat angles C4'-P-C4' energy: -93.883 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -120.389 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1503.671607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.671607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.652145 (E_RNA) where: Base-Base interactions energy: -1094.037 where: short stacking energy: -426.606 Base-Backbone interact. energy: -1.662 local terms energy: -410.952939 where: bonds (distance) C4'-P energy: -76.317 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -89.316 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -124.203 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1355.812613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.812613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.593400 (E_RNA) where: Base-Base interactions energy: -986.854 where: short stacking energy: -364.449 Base-Backbone interact. energy: -1.860 local terms energy: -367.879447 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -87.508 flat angles P-C4'-P energy: -60.295 tors. eta vs tors. theta energy: -92.436 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: 316 Temperature: 1.150000 Total energy: -1361.477707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.477707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.012863 (E_RNA) where: Base-Base interactions energy: -972.185 where: short stacking energy: -391.937 Base-Backbone interact. energy: 0.167 local terms energy: -390.994152 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -66.229 tors. eta vs tors. theta energy: -106.994 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1326.693785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.693785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.368188 (E_RNA) where: Base-Base interactions energy: -947.491 where: short stacking energy: -357.619 Base-Backbone interact. energy: -1.098 local terms energy: -381.779731 where: bonds (distance) C4'-P energy: -77.118 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -91.515 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -98.674 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1266.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.617821 (E_RNA) where: Base-Base interactions energy: -913.961 where: short stacking energy: -361.774 Base-Backbone interact. energy: -1.721 local terms energy: -354.936003 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -85.380 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -97.461 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1268.346414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.346414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.056821 (E_RNA) where: Base-Base interactions energy: -928.954 where: short stacking energy: -367.359 Base-Backbone interact. energy: 1.272 local terms energy: -342.375012 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -79.636 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -92.121 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1142.757771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.757771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.087946 (E_RNA) where: Base-Base interactions energy: -827.217 where: short stacking energy: -325.713 Base-Backbone interact. energy: 1.300 local terms energy: -328.170517 where: bonds (distance) C4'-P energy: -69.384 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -88.802 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1588.223139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.223139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.718502 (E_RNA) where: Base-Base interactions energy: -1137.281 where: short stacking energy: -450.990 Base-Backbone interact. energy: -2.656 local terms energy: -453.781143 where: bonds (distance) C4'-P energy: -80.133 bonds (distance) P-C4' energy: -86.769 flat angles C4'-P-C4' energy: -96.465 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -125.017 Dist. restrs. and SS energy: 5.495 (S_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: 317 Temperature: 0.950000 Total energy: -1553.995672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.995672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.343253 (E_RNA) where: Base-Base interactions energy: -1118.813 where: short stacking energy: -429.532 Base-Backbone interact. energy: 0.717 local terms energy: -437.246439 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -81.003 flat angles C4'-P-C4' energy: -92.816 flat angles P-C4'-P energy: -65.217 tors. eta vs tors. theta energy: -120.947 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1523.529488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.529488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.428632 (E_RNA) where: Base-Base interactions energy: -1111.216 where: short stacking energy: -453.582 Base-Backbone interact. energy: -2.497 local terms energy: -410.715471 where: bonds (distance) C4'-P energy: -68.357 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -57.460 tors. eta vs tors. theta energy: -121.999 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1482.817725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.817725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.680643 (E_RNA) where: Base-Base interactions energy: -1056.593 where: short stacking energy: -413.145 Base-Backbone interact. energy: -0.457 local terms energy: -428.630400 where: bonds (distance) C4'-P energy: -86.084 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -91.510 flat angles P-C4'-P energy: -62.944 tors. eta vs tors. theta energy: -119.105 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1381.326401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.326401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.023852 (E_RNA) where: Base-Base interactions energy: -985.886 where: short stacking energy: -379.927 Base-Backbone interact. energy: -1.338 local terms energy: -394.799905 where: bonds (distance) C4'-P energy: -78.453 bonds (distance) P-C4' energy: -78.666 flat angles C4'-P-C4' energy: -86.573 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -99.335 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1368.582659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.582659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.411464 (E_RNA) where: Base-Base interactions energy: -1008.287 where: short stacking energy: -394.770 Base-Backbone interact. energy: -0.157 local terms energy: -363.967377 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -63.306 tors. eta vs tors. theta energy: -102.366 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1359.943422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.943422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.020296 (E_RNA) where: Base-Base interactions energy: -973.061 where: short stacking energy: -381.588 Base-Backbone interact. energy: -0.871 local terms energy: -387.088939 where: bonds (distance) C4'-P energy: -73.979 bonds (distance) P-C4' energy: -72.014 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -107.841 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1277.667002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.667002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.068117 (E_RNA) where: Base-Base interactions energy: -910.293 where: short stacking energy: -359.162 Base-Backbone interact. energy: 0.478 local terms energy: -371.253145 where: bonds (distance) C4'-P energy: -72.442 bonds (distance) P-C4' energy: -69.683 flat angles C4'-P-C4' energy: -85.750 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -94.058 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1296.194997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.194997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.914994 (E_RNA) where: Base-Base interactions energy: -945.149 where: short stacking energy: -363.385 Base-Backbone interact. energy: -1.318 local terms energy: -352.448540 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -91.418 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -97.057 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1114.913821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.913821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.356777 (E_RNA) where: Base-Base interactions energy: -816.257 where: short stacking energy: -306.078 Base-Backbone interact. energy: 0.312 local terms energy: -309.411362 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -65.006 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: 10.443 (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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1593.071237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.071237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.718275 (E_RNA) where: Base-Base interactions energy: -1136.014 where: short stacking energy: -460.584 Base-Backbone interact. energy: -1.317 local terms energy: -461.386871 where: bonds (distance) C4'-P energy: -80.670 bonds (distance) P-C4' energy: -86.705 flat angles C4'-P-C4' energy: -97.784 flat angles P-C4'-P energy: -63.052 tors. eta vs tors. theta energy: -133.176 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1524.605361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.605361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.053498 (E_RNA) where: Base-Base interactions energy: -1117.788 where: short stacking energy: -425.709 Base-Backbone interact. energy: -1.434 local terms energy: -409.831491 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -87.015 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -112.433 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1514.477242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.477242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.311607 (E_RNA) where: Base-Base interactions energy: -1107.369 where: short stacking energy: -427.950 Base-Backbone interact. energy: 2.692 local terms energy: -412.635260 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -75.943 flat angles C4'-P-C4' energy: -90.617 flat angles P-C4'-P energy: -67.982 tors. eta vs tors. theta energy: -112.049 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1509.258336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.258336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.264690 (E_RNA) where: Base-Base interactions energy: -1081.210 where: short stacking energy: -427.725 Base-Backbone interact. energy: 0.165 local terms energy: -429.219688 where: bonds (distance) C4'-P energy: -78.702 bonds (distance) P-C4' energy: -88.069 flat angles C4'-P-C4' energy: -86.125 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -118.457 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1399.575146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.575146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.359754 (E_RNA) where: Base-Base interactions energy: -1007.755 where: short stacking energy: -420.634 Base-Backbone interact. energy: -0.816 local terms energy: -393.788470 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -91.358 flat angles P-C4'-P energy: -59.870 tors. eta vs tors. theta energy: -117.009 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1373.776098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.776098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.719165 (E_RNA) where: Base-Base interactions energy: -988.881 where: short stacking energy: -395.395 Base-Backbone interact. energy: -1.120 local terms energy: -384.718953 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -93.222 flat angles P-C4'-P energy: -55.997 tors. eta vs tors. theta energy: -106.202 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1311.965299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.965299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.117714 (E_RNA) where: Base-Base interactions energy: -949.950 where: short stacking energy: -376.362 Base-Backbone interact. energy: 0.034 local terms energy: -364.201815 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -79.046 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -102.159 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1267.637201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.637201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.926185 (E_RNA) where: Base-Base interactions energy: -933.195 where: short stacking energy: -360.075 Base-Backbone interact. energy: 0.732 local terms energy: -337.463412 where: bonds (distance) C4'-P energy: -68.792 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -96.218 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1263.190022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.190022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.954238 (E_RNA) where: Base-Base interactions energy: -896.301 where: short stacking energy: -352.198 Base-Backbone interact. energy: -0.164 local terms energy: -367.489225 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -71.354 flat angles C4'-P-C4' energy: -84.013 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -95.621 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1135.605871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.605871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.509819 (E_RNA) where: Base-Base interactions energy: -822.241 where: short stacking energy: -319.366 Base-Backbone interact. energy: 4.955 local terms energy: -333.223775 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -77.827 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -93.538 Dist. restrs. and SS energy: 14.904 (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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1585.209614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.209614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.262149 (E_RNA) where: Base-Base interactions energy: -1129.989 where: short stacking energy: -460.944 Base-Backbone interact. energy: -1.210 local terms energy: -466.063237 where: bonds (distance) C4'-P energy: -91.603 bonds (distance) P-C4' energy: -86.907 flat angles C4'-P-C4' energy: -91.670 flat angles P-C4'-P energy: -66.415 tors. eta vs tors. theta energy: -129.468 Dist. restrs. and SS energy: 12.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1544.761075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.761075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.803841 (E_RNA) where: Base-Base interactions energy: -1101.942 where: short stacking energy: -451.032 Base-Backbone interact. energy: -0.962 local terms energy: -443.899398 where: bonds (distance) C4'-P energy: -76.584 bonds (distance) P-C4' energy: -89.015 flat angles C4'-P-C4' energy: -91.993 flat angles P-C4'-P energy: -61.789 tors. eta vs tors. theta energy: -124.519 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1484.921584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.921584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.288088 (E_RNA) where: Base-Base interactions energy: -1070.953 where: short stacking energy: -425.670 Base-Backbone interact. energy: -1.270 local terms energy: -415.065350 where: bonds (distance) C4'-P energy: -80.025 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -94.649 flat angles P-C4'-P energy: -58.846 tors. eta vs tors. theta energy: -116.323 Dist. restrs. and SS energy: 2.367 (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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1530.926467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.926467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.138463 (E_RNA) where: Base-Base interactions energy: -1094.472 where: short stacking energy: -448.066 Base-Backbone interact. energy: 1.012 local terms energy: -438.678439 where: bonds (distance) C4'-P energy: -69.670 bonds (distance) P-C4' energy: -84.063 flat angles C4'-P-C4' energy: -93.794 flat angles P-C4'-P energy: -67.646 tors. eta vs tors. theta energy: -123.506 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1373.848817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.848817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.699482 (E_RNA) where: Base-Base interactions energy: -980.484 where: short stacking energy: -378.831 Base-Backbone interact. energy: 2.522 local terms energy: -398.737479 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -74.340 flat angles C4'-P-C4' energy: -93.690 flat angles P-C4'-P energy: -69.151 tors. eta vs tors. theta energy: -99.455 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1355.069788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.069788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.553531 (E_RNA) where: Base-Base interactions energy: -997.926 where: short stacking energy: -389.616 Base-Backbone interact. energy: 3.812 local terms energy: -362.438832 where: bonds (distance) C4'-P energy: -73.571 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -103.460 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1311.399886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.399886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.947616 (E_RNA) where: Base-Base interactions energy: -953.402 where: short stacking energy: -375.436 Base-Backbone interact. energy: 0.295 local terms energy: -362.840730 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -79.879 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -107.387 Dist. restrs. and SS energy: 4.548 (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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1287.685793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.685793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.622171 (E_RNA) where: Base-Base interactions energy: -916.531 where: short stacking energy: -363.570 Base-Backbone interact. energy: -0.562 local terms energy: -371.528410 where: bonds (distance) C4'-P energy: -64.499 bonds (distance) P-C4' energy: -70.043 flat angles C4'-P-C4' energy: -87.945 flat angles P-C4'-P energy: -48.709 tors. eta vs tors. theta energy: -100.333 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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1249.254255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.254255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.445625 (E_RNA) where: Base-Base interactions energy: -909.476 where: short stacking energy: -359.694 Base-Backbone interact. energy: -0.899 local terms energy: -341.070390 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -99.086 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1172.878408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.878408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.125905 (E_RNA) where: Base-Base interactions energy: -857.740 where: short stacking energy: -337.347 Base-Backbone interact. energy: 0.794 local terms energy: -320.179544 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: 4.247 (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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1583.156659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.156659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.988739 (E_RNA) where: Base-Base interactions energy: -1143.129 where: short stacking energy: -447.785 Base-Backbone interact. energy: -1.245 local terms energy: -440.614472 where: bonds (distance) C4'-P energy: -87.310 bonds (distance) P-C4' energy: -73.452 flat angles C4'-P-C4' energy: -98.333 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -124.476 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1559.381407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.381407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.256872 (E_RNA) where: Base-Base interactions energy: -1103.476 where: short stacking energy: -453.871 Base-Backbone interact. energy: -0.870 local terms energy: -458.910223 where: bonds (distance) C4'-P energy: -75.692 bonds (distance) P-C4' energy: -84.919 flat angles C4'-P-C4' energy: -97.831 flat angles P-C4'-P energy: -67.208 tors. eta vs tors. theta energy: -133.260 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1498.978402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.978402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.233277 (E_RNA) where: Base-Base interactions energy: -1072.392 where: short stacking energy: -420.626 Base-Backbone interact. energy: 2.982 local terms energy: -431.822904 where: bonds (distance) C4'-P energy: -79.019 bonds (distance) P-C4' energy: -89.129 flat angles C4'-P-C4' energy: -89.547 flat angles P-C4'-P energy: -67.177 tors. eta vs tors. theta energy: -106.951 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1497.269215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.269215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.382737 (E_RNA) where: Base-Base interactions energy: -1075.801 where: short stacking energy: -420.674 Base-Backbone interact. energy: -3.641 local terms energy: -418.940299 where: bonds (distance) C4'-P energy: -73.115 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -83.487 flat angles P-C4'-P energy: -63.434 tors. eta vs tors. theta energy: -117.531 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1361.732868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.732868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.076319 (E_RNA) where: Base-Base interactions energy: -951.785 where: short stacking energy: -386.258 Base-Backbone interact. energy: -0.919 local terms energy: -413.372177 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -82.511 flat angles C4'-P-C4' energy: -85.398 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -113.795 Dist. restrs. and SS energy: 4.343 (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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1398.589164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.589164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.150621 (E_RNA) where: Base-Base interactions energy: -993.773 where: short stacking energy: -399.295 Base-Backbone interact. energy: -1.857 local terms energy: -404.580492 where: bonds (distance) C4'-P energy: -82.987 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -79.652 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -113.307 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1312.648063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.648063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.819354 (E_RNA) where: Base-Base interactions energy: -933.567 where: short stacking energy: -375.788 Base-Backbone interact. energy: 0.845 local terms energy: -383.097671 where: bonds (distance) C4'-P energy: -76.029 bonds (distance) P-C4' energy: -65.229 flat angles C4'-P-C4' energy: -83.013 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -101.697 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1252.731019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.731019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.155768 (E_RNA) where: Base-Base interactions energy: -917.503 where: short stacking energy: -351.605 Base-Backbone interact. energy: -2.433 local terms energy: -334.220051 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -70.090 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -92.225 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1267.662270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.662270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.527072 (E_RNA) where: Base-Base interactions energy: -898.180 where: short stacking energy: -358.409 Base-Backbone interact. energy: -0.627 local terms energy: -370.720021 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -84.496 flat angles P-C4'-P energy: -59.235 tors. eta vs tors. theta energy: -99.310 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1201.830252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.830252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.668520 (E_RNA) where: Base-Base interactions energy: -861.505 where: short stacking energy: -347.123 Base-Backbone interact. energy: 6.220 local terms energy: -353.384382 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -70.629 flat angles C4'-P-C4' energy: -83.201 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -84.839 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1606.589618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.589618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.715438 (E_RNA) where: Base-Base interactions energy: -1150.805 where: short stacking energy: -450.581 Base-Backbone interact. energy: -0.093 local terms energy: -456.818022 where: bonds (distance) C4'-P energy: -82.243 bonds (distance) P-C4' energy: -86.588 flat angles C4'-P-C4' energy: -99.326 flat angles P-C4'-P energy: -67.520 tors. eta vs tors. theta energy: -121.142 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1543.763952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.763952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.299889 (E_RNA) where: Base-Base interactions energy: -1099.241 where: short stacking energy: -456.754 Base-Backbone interact. energy: 1.180 local terms energy: -449.238824 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -86.442 flat angles C4'-P-C4' energy: -98.267 flat angles P-C4'-P energy: -58.311 tors. eta vs tors. theta energy: -137.255 Dist. restrs. and SS energy: 3.536 (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: 321 Temperature: 1.000000 Total energy: -1500.612292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.612292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.534805 (E_RNA) where: Base-Base interactions energy: -1069.867 where: short stacking energy: -420.317 Base-Backbone interact. energy: 0.095 local terms energy: -432.762735 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -97.200 flat angles P-C4'-P energy: -62.592 tors. eta vs tors. theta energy: -119.914 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1503.564821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.564821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.378934 (E_RNA) where: Base-Base interactions energy: -1087.641 where: short stacking energy: -426.511 Base-Backbone interact. energy: -0.374 local terms energy: -416.363941 where: bonds (distance) C4'-P energy: -71.768 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -85.483 flat angles P-C4'-P energy: -65.834 tors. eta vs tors. theta energy: -123.739 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1367.287782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.287782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.005115 (E_RNA) where: Base-Base interactions energy: -973.583 where: short stacking energy: -380.880 Base-Backbone interact. energy: -0.330 local terms energy: -394.092136 where: bonds (distance) C4'-P energy: -76.548 bonds (distance) P-C4' energy: -69.415 flat angles C4'-P-C4' energy: -85.950 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -99.341 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1382.253227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.253227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.112395 (E_RNA) where: Base-Base interactions energy: -976.530 where: short stacking energy: -373.129 Base-Backbone interact. energy: -1.413 local terms energy: -405.169296 where: bonds (distance) C4'-P energy: -77.854 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -94.219 flat angles P-C4'-P energy: -66.818 tors. eta vs tors. theta energy: -98.342 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1336.571697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.571697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.120008 (E_RNA) where: Base-Base interactions energy: -956.464 where: short stacking energy: -381.324 Base-Backbone interact. energy: -1.442 local terms energy: -380.904261 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -87.920 flat angles P-C4'-P energy: -48.336 tors. eta vs tors. theta energy: -109.532 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1265.042740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.042740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.990258 (E_RNA) where: Base-Base interactions energy: -919.394 where: short stacking energy: -375.338 Base-Backbone interact. energy: -2.140 local terms energy: -347.457014 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -72.471 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -96.484 Dist. restrs. and SS energy: 3.948 (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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1249.404047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.404047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.119377 (E_RNA) where: Base-Base interactions energy: -910.111 where: short stacking energy: -375.486 Base-Backbone interact. energy: 3.510 local terms energy: -351.518388 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -55.026 tors. eta vs tors. theta energy: -98.006 Dist. restrs. and SS energy: 8.715 (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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1258.985308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.985308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.597981 (E_RNA) where: Base-Base interactions energy: -918.928 where: short stacking energy: -361.515 Base-Backbone interact. energy: -0.978 local terms energy: -341.691513 where: bonds (distance) C4'-P energy: -75.220 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -93.518 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1565.600620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.600620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.760847 (E_RNA) where: Base-Base interactions energy: -1114.435 where: short stacking energy: -440.583 Base-Backbone interact. energy: -1.684 local terms energy: -452.641849 where: bonds (distance) C4'-P energy: -88.024 bonds (distance) P-C4' energy: -76.807 flat angles C4'-P-C4' energy: -91.298 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -127.025 Dist. restrs. and SS energy: 3.160 (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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1578.626051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.626051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.418298 (E_RNA) where: Base-Base interactions energy: -1140.689 where: short stacking energy: -446.145 Base-Backbone interact. energy: -0.890 local terms energy: -437.840050 where: bonds (distance) C4'-P energy: -80.803 bonds (distance) P-C4' energy: -76.390 flat angles C4'-P-C4' energy: -97.599 flat angles P-C4'-P energy: -58.609 tors. eta vs tors. theta energy: -124.439 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1515.045263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.045263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.532542 (E_RNA) where: Base-Base interactions energy: -1090.831 where: short stacking energy: -414.144 Base-Backbone interact. energy: -1.474 local terms energy: -425.227644 where: bonds (distance) C4'-P energy: -76.245 bonds (distance) P-C4' energy: -75.457 flat angles C4'-P-C4' energy: -92.544 flat angles P-C4'-P energy: -64.120 tors. eta vs tors. theta energy: -116.861 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1473.447501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.447501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.869067 (E_RNA) where: Base-Base interactions energy: -1063.928 where: short stacking energy: -420.204 Base-Backbone interact. energy: -2.091 local terms energy: -408.849668 where: bonds (distance) C4'-P energy: -79.157 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -82.261 flat angles P-C4'-P energy: -56.955 tors. eta vs tors. theta energy: -118.852 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1402.523195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.523195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.750361 (E_RNA) where: Base-Base interactions energy: -987.541 where: short stacking energy: -400.178 Base-Backbone interact. energy: 0.663 local terms energy: -416.872545 where: bonds (distance) C4'-P energy: -85.490 bonds (distance) P-C4' energy: -83.857 flat angles C4'-P-C4' energy: -82.032 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -119.275 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1365.356510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.356510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.572943 (E_RNA) where: Base-Base interactions energy: -980.876 where: short stacking energy: -395.840 Base-Backbone interact. energy: -1.397 local terms energy: -388.300309 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -77.645 flat angles C4'-P-C4' energy: -81.021 flat angles P-C4'-P energy: -59.716 tors. eta vs tors. theta energy: -108.830 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1331.635799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.635799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.981318 (E_RNA) where: Base-Base interactions energy: -955.469 where: short stacking energy: -371.625 Base-Backbone interact. energy: -1.335 local terms energy: -376.176613 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -79.704 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -54.740 tors. eta vs tors. theta energy: -100.472 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1253.492307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.492307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.861344 (E_RNA) where: Base-Base interactions energy: -900.386 where: short stacking energy: -353.689 Base-Backbone interact. energy: 3.683 local terms energy: -360.158270 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -67.266 flat angles C4'-P-C4' energy: -82.997 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -93.701 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1270.368841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.368841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.254136 (E_RNA) where: Base-Base interactions energy: -920.180 where: short stacking energy: -358.756 Base-Backbone interact. energy: -1.192 local terms energy: -355.881918 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -76.245 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: 6.885 (S_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: 322 Temperature: 1.350000 Total energy: -1230.946044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.946044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.187761 (E_RNA) where: Base-Base interactions energy: -902.423 where: short stacking energy: -349.135 Base-Backbone interact. energy: -1.398 local terms energy: -328.367026 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -78.303 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -92.140 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1568.689676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.689676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.182017 (E_RNA) where: Base-Base interactions energy: -1131.429 where: short stacking energy: -440.243 Base-Backbone interact. energy: -1.786 local terms energy: -438.966523 where: bonds (distance) C4'-P energy: -87.199 bonds (distance) P-C4' energy: -72.870 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -65.067 tors. eta vs tors. theta energy: -121.035 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1571.822863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.822863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.518635 (E_RNA) where: Base-Base interactions energy: -1128.706 where: short stacking energy: -444.950 Base-Backbone interact. energy: -0.873 local terms energy: -442.939582 where: bonds (distance) C4'-P energy: -74.189 bonds (distance) P-C4' energy: -77.817 flat angles C4'-P-C4' energy: -101.182 flat angles P-C4'-P energy: -61.710 tors. eta vs tors. theta energy: -128.042 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1534.856755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.856755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.634198 (E_RNA) where: Base-Base interactions energy: -1108.702 where: short stacking energy: -433.764 Base-Backbone interact. energy: -0.214 local terms energy: -428.718027 where: bonds (distance) C4'-P energy: -81.262 bonds (distance) P-C4' energy: -87.984 flat angles C4'-P-C4' energy: -83.399 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -120.900 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1479.947693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.947693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.630774 (E_RNA) where: Base-Base interactions energy: -1074.356 where: short stacking energy: -417.623 Base-Backbone interact. energy: -0.728 local terms energy: -405.547086 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -97.182 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -122.013 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1373.940891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.940891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.142816 (E_RNA) where: Base-Base interactions energy: -981.386 where: short stacking energy: -396.478 Base-Backbone interact. energy: -0.157 local terms energy: -396.599592 where: bonds (distance) C4'-P energy: -76.529 bonds (distance) P-C4' energy: -81.051 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -110.253 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1373.467598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.467598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.695268 (E_RNA) where: Base-Base interactions energy: -995.678 where: short stacking energy: -398.830 Base-Backbone interact. energy: 0.249 local terms energy: -379.266278 where: bonds (distance) C4'-P energy: -65.549 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -82.700 flat angles P-C4'-P energy: -54.793 tors. eta vs tors. theta energy: -106.473 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1317.778004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.778004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.931790 (E_RNA) where: Base-Base interactions energy: -948.996 where: short stacking energy: -361.004 Base-Backbone interact. energy: -0.656 local terms energy: -369.279944 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -78.576 flat angles C4'-P-C4' energy: -79.798 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -98.626 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1295.134465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.134465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.058502 (E_RNA) where: Base-Base interactions energy: -937.182 where: short stacking energy: -382.854 Base-Backbone interact. energy: -1.629 local terms energy: -362.247519 where: bonds (distance) C4'-P energy: -74.025 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -74.670 flat angles P-C4'-P energy: -51.510 tors. eta vs tors. theta energy: -98.103 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1207.356154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.876238 (E_RNA) where: Base-Base interactions energy: -893.821 where: short stacking energy: -349.175 Base-Backbone interact. energy: 2.393 local terms energy: -317.448441 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -71.211 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1236.850076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.850076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.375100 (E_RNA) where: Base-Base interactions energy: -912.053 where: short stacking energy: -346.103 Base-Backbone interact. energy: 0.869 local terms energy: -327.190696 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -91.793 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: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1557.615460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.615460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.790624 (E_RNA) where: Base-Base interactions energy: -1123.564 where: short stacking energy: -438.322 Base-Backbone interact. energy: -0.287 local terms energy: -435.939897 where: bonds (distance) C4'-P energy: -77.633 bonds (distance) P-C4' energy: -78.893 flat angles C4'-P-C4' energy: -97.755 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -122.044 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1567.924434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.924434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.123253 (E_RNA) where: Base-Base interactions energy: -1117.362 where: short stacking energy: -427.344 Base-Backbone interact. energy: -1.814 local terms energy: -449.946414 where: bonds (distance) C4'-P energy: -78.637 bonds (distance) P-C4' energy: -80.855 flat angles C4'-P-C4' energy: -105.160 flat angles P-C4'-P energy: -61.897 tors. eta vs tors. theta energy: -123.397 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1528.299580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.299580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.766356 (E_RNA) where: Base-Base interactions energy: -1098.050 where: short stacking energy: -431.235 Base-Backbone interact. energy: -0.911 local terms energy: -431.805181 where: bonds (distance) C4'-P energy: -76.084 bonds (distance) P-C4' energy: -84.719 flat angles C4'-P-C4' energy: -93.338 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -120.745 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1465.030466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.030466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.724135 (E_RNA) where: Base-Base interactions energy: -1048.282 where: short stacking energy: -425.478 Base-Backbone interact. energy: -0.001 local terms energy: -418.441690 where: bonds (distance) C4'-P energy: -76.628 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -96.644 flat angles P-C4'-P energy: -61.139 tors. eta vs tors. theta energy: -115.418 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1378.987371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.987371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.700642 (E_RNA) where: Base-Base interactions energy: -994.954 where: short stacking energy: -408.876 Base-Backbone interact. energy: -2.242 local terms energy: -386.504196 where: bonds (distance) C4'-P energy: -72.702 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -88.551 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -110.164 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1327.050864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.050864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.461713 (E_RNA) where: Base-Base interactions energy: -958.811 where: short stacking energy: -390.504 Base-Backbone interact. energy: 1.944 local terms energy: -371.594794 where: bonds (distance) C4'-P energy: -75.156 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -83.929 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -102.157 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1311.033777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.033777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.480502 (E_RNA) where: Base-Base interactions energy: -933.960 where: short stacking energy: -360.351 Base-Backbone interact. energy: -1.809 local terms energy: -377.711792 where: bonds (distance) C4'-P energy: -80.963 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -85.973 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -104.668 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1294.197413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.197413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.138181 (E_RNA) where: Base-Base interactions energy: -938.941 where: short stacking energy: -355.032 Base-Backbone interact. energy: -2.556 local terms energy: -361.641064 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -101.105 Dist. restrs. and SS energy: 8.941 (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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1233.588876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.588876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.081315 (E_RNA) where: Base-Base interactions energy: -902.547 where: short stacking energy: -352.049 Base-Backbone interact. energy: -0.717 local terms energy: -333.816561 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -72.480 flat angles P-C4'-P energy: -56.094 tors. eta vs tors. theta energy: -93.579 Dist. restrs. and SS energy: 3.492 (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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1221.731093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.731093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.859813 (E_RNA) where: Base-Base interactions energy: -875.548 where: short stacking energy: -333.563 Base-Backbone interact. energy: -0.874 local terms energy: -348.438418 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -75.861 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -88.796 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1565.895854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.895854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.434403 (E_RNA) where: Base-Base interactions energy: -1135.790 where: short stacking energy: -449.788 Base-Backbone interact. energy: 0.125 local terms energy: -434.769872 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -95.228 flat angles C4'-P-C4' energy: -90.990 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -126.691 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1579.596941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.596941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.379136 (E_RNA) where: Base-Base interactions energy: -1148.186 where: short stacking energy: -457.976 Base-Backbone interact. energy: -1.795 local terms energy: -430.398213 where: bonds (distance) C4'-P energy: -81.392 bonds (distance) P-C4' energy: -80.538 flat angles C4'-P-C4' energy: -87.508 flat angles P-C4'-P energy: -57.734 tors. eta vs tors. theta energy: -123.226 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: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1528.501489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.501489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.007896 (E_RNA) where: Base-Base interactions energy: -1097.888 where: short stacking energy: -426.022 Base-Backbone interact. energy: -3.084 local terms energy: -429.036338 where: bonds (distance) C4'-P energy: -73.737 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -94.822 flat angles P-C4'-P energy: -59.575 tors. eta vs tors. theta energy: -121.460 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1441.545256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.545256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.510992 (E_RNA) where: Base-Base interactions energy: -1035.431 where: short stacking energy: -418.031 Base-Backbone interact. energy: 2.099 local terms energy: -409.178746 where: bonds (distance) C4'-P energy: -71.491 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -94.827 flat angles P-C4'-P energy: -57.694 tors. eta vs tors. theta energy: -115.209 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: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1409.128064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.128064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.281443 (E_RNA) where: Base-Base interactions energy: -1011.883 where: short stacking energy: -413.105 Base-Backbone interact. energy: -1.074 local terms energy: -398.324356 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -69.744 flat angles C4'-P-C4' energy: -80.149 flat angles P-C4'-P energy: -55.435 tors. eta vs tors. theta energy: -116.752 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1350.282481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.282481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.993641 (E_RNA) where: Base-Base interactions energy: -966.937 where: short stacking energy: -382.210 Base-Backbone interact. energy: -1.306 local terms energy: -383.750585 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -71.689 flat angles C4'-P-C4' energy: -88.457 flat angles P-C4'-P energy: -50.423 tors. eta vs tors. theta energy: -113.350 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1358.032521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.032521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.126019 (E_RNA) where: Base-Base interactions energy: -996.714 where: short stacking energy: -385.455 Base-Backbone interact. energy: -3.205 local terms energy: -359.206754 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -78.874 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -105.486 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1279.446400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.446400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.423749 (E_RNA) where: Base-Base interactions energy: -909.400 where: short stacking energy: -363.711 Base-Backbone interact. energy: -1.219 local terms energy: -372.805022 where: bonds (distance) C4'-P energy: -71.418 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -81.438 flat angles P-C4'-P energy: -57.935 tors. eta vs tors. theta energy: -101.148 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1254.958724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.958724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.467973 (E_RNA) where: Base-Base interactions energy: -908.067 where: short stacking energy: -361.778 Base-Backbone interact. energy: -1.578 local terms energy: -354.823776 where: bonds (distance) C4'-P energy: -71.972 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -80.159 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -94.525 Dist. restrs. and SS energy: 9.509 (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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1193.119772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.119772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.754246 (E_RNA) where: Base-Base interactions energy: -857.175 where: short stacking energy: -347.858 Base-Backbone interact. energy: 2.106 local terms energy: -341.685096 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -73.851 flat angles C4'-P-C4' energy: -85.255 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -86.105 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1617.541448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.541448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.145145 (E_RNA) where: Base-Base interactions energy: -1173.213 where: short stacking energy: -466.133 Base-Backbone interact. energy: -0.993 local terms energy: -443.939172 where: bonds (distance) C4'-P energy: -82.006 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -91.901 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -128.759 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1537.318007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.318007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.537536 (E_RNA) where: Base-Base interactions energy: -1096.803 where: short stacking energy: -439.614 Base-Backbone interact. energy: -1.447 local terms energy: -444.288086 where: bonds (distance) C4'-P energy: -77.369 bonds (distance) P-C4' energy: -84.633 flat angles C4'-P-C4' energy: -91.760 flat angles P-C4'-P energy: -61.763 tors. eta vs tors. theta energy: -128.764 Dist. restrs. and SS energy: 5.220 (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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1489.478594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.478594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.930178 (E_RNA) where: Base-Base interactions energy: -1045.111 where: short stacking energy: -422.485 Base-Backbone interact. energy: -2.894 local terms energy: -445.924933 where: bonds (distance) C4'-P energy: -88.220 bonds (distance) P-C4' energy: -78.404 flat angles C4'-P-C4' energy: -89.480 flat angles P-C4'-P energy: -65.848 tors. eta vs tors. theta energy: -123.972 Dist. restrs. and SS energy: 4.452 (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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1442.322296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.322296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.644337 (E_RNA) where: Base-Base interactions energy: -1031.344 where: short stacking energy: -411.113 Base-Backbone interact. energy: -0.748 local terms energy: -411.552074 where: bonds (distance) C4'-P energy: -68.372 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -79.864 flat angles P-C4'-P energy: -63.334 tors. eta vs tors. theta energy: -125.922 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1423.036644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.036644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.009299 (E_RNA) where: Base-Base interactions energy: -1017.747 where: short stacking energy: -411.383 Base-Backbone interact. energy: -0.121 local terms energy: -410.141258 where: bonds (distance) C4'-P energy: -81.329 bonds (distance) P-C4' energy: -67.435 flat angles C4'-P-C4' energy: -88.686 flat angles P-C4'-P energy: -66.287 tors. eta vs tors. theta energy: -106.405 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1344.679029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.679029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.029812 (E_RNA) where: Base-Base interactions energy: -948.675 where: short stacking energy: -393.527 Base-Backbone interact. energy: -0.118 local terms energy: -400.237555 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -75.420 flat angles C4'-P-C4' energy: -86.398 flat angles P-C4'-P energy: -58.484 tors. eta vs tors. theta energy: -110.316 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1334.625853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.625853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.611408 (E_RNA) where: Base-Base interactions energy: -957.942 where: short stacking energy: -375.641 Base-Backbone interact. energy: -0.975 local terms energy: -376.693936 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -76.635 flat angles C4'-P-C4' energy: -82.102 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -106.583 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1308.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.554934 (E_RNA) where: Base-Base interactions energy: -924.153 where: short stacking energy: -372.327 Base-Backbone interact. energy: -2.539 local terms energy: -384.862732 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -69.523 flat angles C4'-P-C4' energy: -96.637 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -104.136 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1254.905305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.905305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.891725 (E_RNA) where: Base-Base interactions energy: -925.561 where: short stacking energy: -364.400 Base-Backbone interact. energy: -1.248 local terms energy: -338.082831 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -68.581 flat angles C4'-P-C4' energy: -66.930 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1169.641402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.641402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.492841 (E_RNA) where: Base-Base interactions energy: -852.784 where: short stacking energy: -340.037 Base-Backbone interact. energy: -0.956 local terms energy: -323.752854 where: bonds (distance) C4'-P energy: -67.980 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -83.501 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -88.178 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1606.243998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.243998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.832776 (E_RNA) where: Base-Base interactions energy: -1160.217 where: short stacking energy: -449.458 Base-Backbone interact. energy: -1.537 local terms energy: -445.078789 where: bonds (distance) C4'-P energy: -85.908 bonds (distance) P-C4' energy: -76.273 flat angles C4'-P-C4' energy: -88.652 flat angles P-C4'-P energy: -68.534 tors. eta vs tors. theta energy: -125.713 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1550.487396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.487396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.665737 (E_RNA) where: Base-Base interactions energy: -1121.205 where: short stacking energy: -429.598 Base-Backbone interact. energy: -0.120 local terms energy: -434.340725 where: bonds (distance) C4'-P energy: -76.721 bonds (distance) P-C4' energy: -79.533 flat angles C4'-P-C4' energy: -92.896 flat angles P-C4'-P energy: -63.910 tors. eta vs tors. theta energy: -121.281 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1515.643984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.643984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.708239 (E_RNA) where: Base-Base interactions energy: -1089.498 where: short stacking energy: -426.382 Base-Backbone interact. energy: 2.140 local terms energy: -430.350335 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -86.622 flat angles C4'-P-C4' energy: -96.263 flat angles P-C4'-P energy: -56.118 tors. eta vs tors. theta energy: -124.656 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1447.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.955327 (E_RNA) where: Base-Base interactions energy: -1017.679 where: short stacking energy: -411.293 Base-Backbone interact. energy: 3.343 local terms energy: -434.619654 where: bonds (distance) C4'-P energy: -73.830 bonds (distance) P-C4' energy: -87.938 flat angles C4'-P-C4' energy: -90.052 flat angles P-C4'-P energy: -64.577 tors. eta vs tors. theta energy: -118.223 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1433.001970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.001970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.783581 (E_RNA) where: Base-Base interactions energy: -1034.154 where: short stacking energy: -418.535 Base-Backbone interact. energy: -2.056 local terms energy: -398.574139 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -83.983 flat angles C4'-P-C4' energy: -87.567 flat angles P-C4'-P energy: -59.415 tors. eta vs tors. theta energy: -117.722 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1329.837161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.837161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.487551 (E_RNA) where: Base-Base interactions energy: -961.010 where: short stacking energy: -383.463 Base-Backbone interact. energy: -1.046 local terms energy: -370.431587 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -84.944 flat angles P-C4'-P energy: -64.371 tors. eta vs tors. theta energy: -105.611 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1325.425870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.425870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.765612 (E_RNA) where: Base-Base interactions energy: -953.948 where: short stacking energy: -375.635 Base-Backbone interact. energy: -2.676 local terms energy: -371.142387 where: bonds (distance) C4'-P energy: -72.831 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -87.318 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -92.809 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1287.805850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.805850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.431680 (E_RNA) where: Base-Base interactions energy: -927.232 where: short stacking energy: -359.989 Base-Backbone interact. energy: 2.448 local terms energy: -364.647828 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -79.265 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -92.537 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1259.562516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.562516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.719673 (E_RNA) where: Base-Base interactions energy: -889.442 where: short stacking energy: -348.695 Base-Backbone interact. energy: -0.636 local terms energy: -372.641801 where: bonds (distance) C4'-P energy: -80.822 bonds (distance) P-C4' energy: -73.092 flat angles C4'-P-C4' energy: -77.356 flat angles P-C4'-P energy: -46.087 tors. eta vs tors. theta energy: -95.286 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1182.076343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.076343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.986341 (E_RNA) where: Base-Base interactions energy: -868.811 where: short stacking energy: -336.094 Base-Backbone interact. energy: -1.028 local terms energy: -318.147329 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -87.964 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1598.552285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.552285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.063995 (E_RNA) where: Base-Base interactions energy: -1145.961 where: short stacking energy: -451.652 Base-Backbone interact. energy: -0.003 local terms energy: -453.100055 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -88.653 flat angles C4'-P-C4' energy: -97.220 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -128.949 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1545.825868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.825868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.124089 (E_RNA) where: Base-Base interactions energy: -1117.235 where: short stacking energy: -440.157 Base-Backbone interact. energy: -1.890 local terms energy: -431.998621 where: bonds (distance) C4'-P energy: -79.651 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -85.821 flat angles P-C4'-P energy: -68.665 tors. eta vs tors. theta energy: -121.371 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1508.993342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.993342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.082530 (E_RNA) where: Base-Base interactions energy: -1079.470 where: short stacking energy: -448.774 Base-Backbone interact. energy: -0.174 local terms energy: -433.438953 where: bonds (distance) C4'-P energy: -73.960 bonds (distance) P-C4' energy: -76.967 flat angles C4'-P-C4' energy: -94.048 flat angles P-C4'-P energy: -63.691 tors. eta vs tors. theta energy: -124.772 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1423.298691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.298691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.513959 (E_RNA) where: Base-Base interactions energy: -1015.449 where: short stacking energy: -418.066 Base-Backbone interact. energy: 0.386 local terms energy: -411.451085 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -79.123 flat angles C4'-P-C4' energy: -86.920 flat angles P-C4'-P energy: -67.944 tors. eta vs tors. theta energy: -111.623 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1393.664176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.664176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.399199 (E_RNA) where: Base-Base interactions energy: -1013.470 where: short stacking energy: -391.958 Base-Backbone interact. energy: 0.454 local terms energy: -381.382699 where: bonds (distance) C4'-P energy: -70.385 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -79.784 flat angles P-C4'-P energy: -61.836 tors. eta vs tors. theta energy: -105.266 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1327.686644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.686644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.226750 (E_RNA) where: Base-Base interactions energy: -951.644 where: short stacking energy: -355.853 Base-Backbone interact. energy: 1.702 local terms energy: -381.284552 where: bonds (distance) C4'-P energy: -74.252 bonds (distance) P-C4' energy: -69.881 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -108.129 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1343.620020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.620020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.516458 (E_RNA) where: Base-Base interactions energy: -978.544 where: short stacking energy: -387.985 Base-Backbone interact. energy: 4.877 local terms energy: -370.849740 where: bonds (distance) C4'-P energy: -66.324 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -106.634 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1253.592247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.592247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.059166 (E_RNA) where: Base-Base interactions energy: -906.418 where: short stacking energy: -348.352 Base-Backbone interact. energy: -2.364 local terms energy: -351.277309 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -73.189 flat angles C4'-P-C4' energy: -75.184 flat angles P-C4'-P energy: -56.939 tors. eta vs tors. theta energy: -96.387 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1261.177877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.177877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.814978 (E_RNA) where: Base-Base interactions energy: -919.525 where: short stacking energy: -370.829 Base-Backbone interact. energy: -1.735 local terms energy: -344.554063 where: bonds (distance) C4'-P energy: -76.984 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -46.348 tors. eta vs tors. theta energy: -101.520 Dist. restrs. and SS energy: 4.637 (S_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: -1167.826523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.826523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.655956 (E_RNA) where: Base-Base interactions energy: -832.897 where: short stacking energy: -326.146 Base-Backbone interact. energy: -1.736 local terms energy: -340.023390 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -69.624 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -90.441 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1597.612608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.612608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.237115 (E_RNA) where: Base-Base interactions energy: -1161.966 where: short stacking energy: -456.998 Base-Backbone interact. energy: -0.877 local terms energy: -435.394321 where: bonds (distance) C4'-P energy: -77.249 bonds (distance) P-C4' energy: -84.594 flat angles C4'-P-C4' energy: -95.389 flat angles P-C4'-P energy: -50.010 tors. eta vs tors. theta energy: -128.153 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1572.523726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.523726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.168445 (E_RNA) where: Base-Base interactions energy: -1128.560 where: short stacking energy: -446.706 Base-Backbone interact. energy: 0.040 local terms energy: -450.648092 where: bonds (distance) C4'-P energy: -83.010 bonds (distance) P-C4' energy: -76.999 flat angles C4'-P-C4' energy: -101.122 flat angles P-C4'-P energy: -58.589 tors. eta vs tors. theta energy: -130.928 Dist. restrs. and SS energy: 6.645 (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: 329 Temperature: 1.000000 Total energy: -1501.914404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.914404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.970766 (E_RNA) where: Base-Base interactions energy: -1083.781 where: short stacking energy: -419.134 Base-Backbone interact. energy: -1.298 local terms energy: -420.891907 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -89.484 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -120.235 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1461.411617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.411617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.801082 (E_RNA) where: Base-Base interactions energy: -1050.244 where: short stacking energy: -395.654 Base-Backbone interact. energy: 0.733 local terms energy: -412.290778 where: bonds (distance) C4'-P energy: -80.984 bonds (distance) P-C4' energy: -75.986 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -52.502 tors. eta vs tors. theta energy: -113.855 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1396.126749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.126749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.364654 (E_RNA) where: Base-Base interactions energy: -998.303 where: short stacking energy: -420.836 Base-Backbone interact. energy: 0.161 local terms energy: -401.221909 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -61.353 tors. eta vs tors. theta energy: -116.373 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: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1396.586549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.586549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.806290 (E_RNA) where: Base-Base interactions energy: -976.026 where: short stacking energy: -393.998 Base-Backbone interact. energy: -1.847 local terms energy: -419.932920 where: bonds (distance) C4'-P energy: -89.470 bonds (distance) P-C4' energy: -83.814 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -107.335 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1330.460659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.460659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.385743 (E_RNA) where: Base-Base interactions energy: -963.647 where: short stacking energy: -387.398 Base-Backbone interact. energy: -0.016 local terms energy: -371.722867 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -82.530 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -104.480 Dist. restrs. and SS energy: 4.925 (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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1302.765712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.765712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.063825 (E_RNA) where: Base-Base interactions energy: -917.515 where: short stacking energy: -372.707 Base-Backbone interact. energy: 1.828 local terms energy: -388.376744 where: bonds (distance) C4'-P energy: -77.894 bonds (distance) P-C4' energy: -75.782 flat angles C4'-P-C4' energy: -77.902 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -109.445 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1243.607898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.607898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.877246 (E_RNA) where: Base-Base interactions energy: -895.934 where: short stacking energy: -368.078 Base-Backbone interact. energy: -0.427 local terms energy: -353.516460 where: bonds (distance) C4'-P energy: -68.445 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -76.229 flat angles P-C4'-P energy: -51.946 tors. eta vs tors. theta energy: -101.648 Dist. restrs. and SS energy: 6.269 (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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1167.950677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.950677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.873364 (E_RNA) where: Base-Base interactions energy: -848.146 where: short stacking energy: -321.918 Base-Backbone interact. energy: -2.586 local terms energy: -324.141088 where: bonds (distance) C4'-P energy: -54.783 bonds (distance) P-C4' energy: -68.786 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -81.714 Dist. restrs. and SS energy: 6.923 (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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1605.424011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.424011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.411793 (E_RNA) where: Base-Base interactions energy: -1157.810 where: short stacking energy: -465.349 Base-Backbone interact. energy: -1.339 local terms energy: -448.262481 where: bonds (distance) C4'-P energy: -80.963 bonds (distance) P-C4' energy: -77.254 flat angles C4'-P-C4' energy: -94.061 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -133.715 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1544.633321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.633321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.831816 (E_RNA) where: Base-Base interactions energy: -1104.801 where: short stacking energy: -432.280 Base-Backbone interact. energy: -0.686 local terms energy: -442.344356 where: bonds (distance) C4'-P energy: -77.903 bonds (distance) P-C4' energy: -80.120 flat angles C4'-P-C4' energy: -92.921 flat angles P-C4'-P energy: -66.899 tors. eta vs tors. theta energy: -124.503 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: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1491.011489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.011489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.107274 (E_RNA) where: Base-Base interactions energy: -1060.360 where: short stacking energy: -413.733 Base-Backbone interact. energy: -1.232 local terms energy: -430.515157 where: bonds (distance) C4'-P energy: -72.786 bonds (distance) P-C4' energy: -81.384 flat angles C4'-P-C4' energy: -88.829 flat angles P-C4'-P energy: -62.126 tors. eta vs tors. theta energy: -125.390 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1463.674071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.674071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.065621 (E_RNA) where: Base-Base interactions energy: -1063.729 where: short stacking energy: -422.193 Base-Backbone interact. energy: -0.919 local terms energy: -402.417861 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -70.196 flat angles C4'-P-C4' energy: -84.617 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -123.150 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1424.966801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.966801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.774113 (E_RNA) where: Base-Base interactions energy: -1017.407 where: short stacking energy: -392.068 Base-Backbone interact. energy: -0.351 local terms energy: -408.016073 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -75.545 flat angles C4'-P-C4' energy: -95.413 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -116.080 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: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1380.070396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.070396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.458620 (E_RNA) where: Base-Base interactions energy: -979.922 where: short stacking energy: -391.061 Base-Backbone interact. energy: 2.215 local terms energy: -403.750942 where: bonds (distance) C4'-P energy: -66.823 bonds (distance) P-C4' energy: -92.212 flat angles C4'-P-C4' energy: -83.204 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -112.851 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1295.258655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.258655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.853223 (E_RNA) where: Base-Base interactions energy: -932.911 where: short stacking energy: -370.145 Base-Backbone interact. energy: -1.843 local terms energy: -369.099553 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -74.885 flat angles C4'-P-C4' energy: -82.712 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -97.936 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1298.063652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.063652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.248940 (E_RNA) where: Base-Base interactions energy: -946.110 where: short stacking energy: -364.419 Base-Backbone interact. energy: 0.117 local terms energy: -353.256315 where: bonds (distance) C4'-P energy: -63.992 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -78.344 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -96.452 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1245.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.851572 (E_RNA) where: Base-Base interactions energy: -890.094 where: short stacking energy: -365.074 Base-Backbone interact. energy: -1.468 local terms energy: -367.289298 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -69.372 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -98.565 Dist. restrs. and SS energy: 13.848 (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: 330 Temperature: 1.350000 Total energy: -1209.079961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.079961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.299062 (E_RNA) where: Base-Base interactions energy: -872.726 where: short stacking energy: -339.521 Base-Backbone interact. energy: -1.950 local terms energy: -336.623329 where: bonds (distance) C4'-P energy: -62.514 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -50.259 tors. eta vs tors. theta energy: -83.988 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1618.924036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.924036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.778385 (E_RNA) where: Base-Base interactions energy: -1180.019 where: short stacking energy: -467.366 Base-Backbone interact. energy: 1.613 local terms energy: -444.372311 where: bonds (distance) C4'-P energy: -77.260 bonds (distance) P-C4' energy: -78.532 flat angles C4'-P-C4' energy: -95.254 flat angles P-C4'-P energy: -60.526 tors. eta vs tors. theta energy: -132.799 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1543.365403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.365403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.619359 (E_RNA) where: Base-Base interactions energy: -1133.224 where: short stacking energy: -449.427 Base-Backbone interact. energy: 0.905 local terms energy: -417.301034 where: bonds (distance) C4'-P energy: -63.813 bonds (distance) P-C4' energy: -79.680 flat angles C4'-P-C4' energy: -90.092 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -125.012 Dist. restrs. and SS energy: 6.254 (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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1515.756459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.756459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.305144 (E_RNA) where: Base-Base interactions energy: -1089.988 where: short stacking energy: -430.988 Base-Backbone interact. energy: -0.868 local terms energy: -425.449784 where: bonds (distance) C4'-P energy: -73.699 bonds (distance) P-C4' energy: -74.664 flat angles C4'-P-C4' energy: -88.954 flat angles P-C4'-P energy: -64.732 tors. eta vs tors. theta energy: -123.401 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1479.892079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.892079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.384033 (E_RNA) where: Base-Base interactions energy: -1052.250 where: short stacking energy: -429.083 Base-Backbone interact. energy: -0.396 local terms energy: -429.738140 where: bonds (distance) C4'-P energy: -82.819 bonds (distance) P-C4' energy: -64.758 flat angles C4'-P-C4' energy: -91.174 flat angles P-C4'-P energy: -62.727 tors. eta vs tors. theta energy: -128.260 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1383.906980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.906980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.780108 (E_RNA) where: Base-Base interactions energy: -982.500 where: short stacking energy: -406.815 Base-Backbone interact. energy: 0.835 local terms energy: -404.114498 where: bonds (distance) C4'-P energy: -82.936 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -88.933 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -120.583 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1357.281669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.281669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.715802 (E_RNA) where: Base-Base interactions energy: -951.092 where: short stacking energy: -378.438 Base-Backbone interact. energy: -0.867 local terms energy: -406.756737 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -92.424 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -101.727 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1291.313450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.313450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.422893 (E_RNA) where: Base-Base interactions energy: -930.028 where: short stacking energy: -361.242 Base-Backbone interact. energy: -1.400 local terms energy: -370.995306 where: bonds (distance) C4'-P energy: -66.790 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -99.816 Dist. restrs. and SS energy: 11.109 (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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1300.542312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.542312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.641770 (E_RNA) where: Base-Base interactions energy: -924.547 where: short stacking energy: -367.796 Base-Backbone interact. energy: -0.554 local terms energy: -379.539918 where: bonds (distance) C4'-P energy: -76.044 bonds (distance) P-C4' energy: -70.074 flat angles C4'-P-C4' energy: -79.628 flat angles P-C4'-P energy: -54.221 tors. eta vs tors. theta energy: -99.574 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1250.665573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.665573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.909016 (E_RNA) where: Base-Base interactions energy: -898.224 where: short stacking energy: -346.140 Base-Backbone interact. energy: 0.053 local terms energy: -353.738691 where: bonds (distance) C4'-P energy: -61.043 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -81.623 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -94.360 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1159.079875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.079875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.292318 (E_RNA) where: Base-Base interactions energy: -822.306 where: short stacking energy: -325.540 Base-Backbone interact. energy: -0.870 local terms energy: -342.116152 where: bonds (distance) C4'-P energy: -71.461 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -84.207 Dist. restrs. and SS energy: 6.212 (S_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: 332 Temperature: 0.900000 Total energy: -1603.960918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.960918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.724410 (E_RNA) where: Base-Base interactions energy: -1154.117 where: short stacking energy: -457.567 Base-Backbone interact. energy: -1.671 local terms energy: -450.936358 where: bonds (distance) C4'-P energy: -80.952 bonds (distance) P-C4' energy: -80.266 flat angles C4'-P-C4' energy: -100.692 flat angles P-C4'-P energy: -60.099 tors. eta vs tors. theta energy: -128.927 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1550.973880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.973880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.032520 (E_RNA) where: Base-Base interactions energy: -1116.363 where: short stacking energy: -442.054 Base-Backbone interact. energy: -1.309 local terms energy: -437.360992 where: bonds (distance) C4'-P energy: -76.723 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -91.366 flat angles P-C4'-P energy: -64.199 tors. eta vs tors. theta energy: -128.617 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1496.617086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.617086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.824141 (E_RNA) where: Base-Base interactions energy: -1061.287 where: short stacking energy: -430.323 Base-Backbone interact. energy: -3.018 local terms energy: -433.519235 where: bonds (distance) C4'-P energy: -71.252 bonds (distance) P-C4' energy: -76.987 flat angles C4'-P-C4' energy: -95.450 flat angles P-C4'-P energy: -65.898 tors. eta vs tors. theta energy: -123.934 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1478.829884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.829884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.642013 (E_RNA) where: Base-Base interactions energy: -1074.323 where: short stacking energy: -448.672 Base-Backbone interact. energy: 1.839 local terms energy: -410.158273 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -73.107 flat angles C4'-P-C4' energy: -95.402 flat angles P-C4'-P energy: -55.688 tors. eta vs tors. theta energy: -130.610 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1389.100359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.100359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.329223 (E_RNA) where: Base-Base interactions energy: -1001.904 where: short stacking energy: -410.681 Base-Backbone interact. energy: -0.546 local terms energy: -388.879320 where: bonds (distance) C4'-P energy: -66.776 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -79.219 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -114.635 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1381.247730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.247730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.644022 (E_RNA) where: Base-Base interactions energy: -992.926 where: short stacking energy: -386.258 Base-Backbone interact. energy: -1.786 local terms energy: -387.932420 where: bonds (distance) C4'-P energy: -76.419 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -88.709 flat angles P-C4'-P energy: -52.763 tors. eta vs tors. theta energy: -107.515 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1327.861068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.861068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.295811 (E_RNA) where: Base-Base interactions energy: -952.690 where: short stacking energy: -375.595 Base-Backbone interact. energy: 2.652 local terms energy: -379.258031 where: bonds (distance) C4'-P energy: -68.818 bonds (distance) P-C4' energy: -68.365 flat angles C4'-P-C4' energy: -78.220 flat angles P-C4'-P energy: -55.934 tors. eta vs tors. theta energy: -107.921 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1269.027506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.027506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.518419 (E_RNA) where: Base-Base interactions energy: -918.606 where: short stacking energy: -352.529 Base-Backbone interact. energy: -1.985 local terms energy: -352.928057 where: bonds (distance) C4'-P energy: -63.793 bonds (distance) P-C4' energy: -66.259 flat angles C4'-P-C4' energy: -73.799 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -102.255 Dist. restrs. and SS energy: 4.491 (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: 332 Temperature: 1.300000 Total energy: -1259.920569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.920569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.068928 (E_RNA) where: Base-Base interactions energy: -929.030 where: short stacking energy: -354.690 Base-Backbone interact. energy: 1.057 local terms energy: -333.096047 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -65.541 flat angles C4'-P-C4' energy: -71.652 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -83.728 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1117.322616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.322616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.120065 (E_RNA) where: Base-Base interactions energy: -803.253 where: short stacking energy: -304.662 Base-Backbone interact. energy: 5.076 local terms energy: -328.942698 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -81.864 Dist. restrs. and SS energy: 9.797 (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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1612.225643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.225643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.053533 (E_RNA) where: Base-Base interactions energy: -1156.853 where: short stacking energy: -457.374 Base-Backbone interact. energy: 1.395 local terms energy: -460.595589 where: bonds (distance) C4'-P energy: -89.347 bonds (distance) P-C4' energy: -77.370 flat angles C4'-P-C4' energy: -102.233 flat angles P-C4'-P energy: -66.719 tors. eta vs tors. theta energy: -124.926 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1553.283769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.283769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.446151 (E_RNA) where: Base-Base interactions energy: -1123.716 where: short stacking energy: -442.850 Base-Backbone interact. energy: -0.246 local terms energy: -431.483830 where: bonds (distance) C4'-P energy: -74.880 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -90.489 flat angles P-C4'-P energy: -59.783 tors. eta vs tors. theta energy: -129.227 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1497.776279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.776279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.519734 (E_RNA) where: Base-Base interactions energy: -1082.643 where: short stacking energy: -442.485 Base-Backbone interact. energy: 1.490 local terms energy: -417.367232 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -83.452 flat angles C4'-P-C4' energy: -85.279 flat angles P-C4'-P energy: -62.563 tors. eta vs tors. theta energy: -119.096 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1501.778789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.778789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.313167 (E_RNA) where: Base-Base interactions energy: -1064.451 where: short stacking energy: -440.534 Base-Backbone interact. energy: 0.210 local terms energy: -440.071520 where: bonds (distance) C4'-P energy: -76.874 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -91.735 flat angles P-C4'-P energy: -63.982 tors. eta vs tors. theta energy: -126.505 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1392.465433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.465433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.120276 (E_RNA) where: Base-Base interactions energy: -999.850 where: short stacking energy: -406.044 Base-Backbone interact. energy: -0.273 local terms energy: -396.996775 where: bonds (distance) C4'-P energy: -69.576 bonds (distance) P-C4' energy: -69.244 flat angles C4'-P-C4' energy: -92.070 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -111.720 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1370.293204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.293204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.629606 (E_RNA) where: Base-Base interactions energy: -1006.211 where: short stacking energy: -388.907 Base-Backbone interact. energy: 0.254 local terms energy: -365.672311 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -105.447 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1339.796815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.796815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.713003 (E_RNA) where: Base-Base interactions energy: -947.298 where: short stacking energy: -368.443 Base-Backbone interact. energy: -1.788 local terms energy: -391.626798 where: bonds (distance) C4'-P energy: -75.206 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -81.571 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -113.046 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1303.316188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.316188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.434345 (E_RNA) where: Base-Base interactions energy: -935.380 where: short stacking energy: -371.632 Base-Backbone interact. energy: -1.179 local terms energy: -367.875373 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -71.676 flat angles C4'-P-C4' energy: -82.146 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -90.685 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1247.439878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.439878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.068590 (E_RNA) where: Base-Base interactions energy: -918.291 where: short stacking energy: -355.915 Base-Backbone interact. energy: -2.157 local terms energy: -337.620322 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -90.126 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1117.203528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.203528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.138427 (E_RNA) where: Base-Base interactions energy: -829.807 where: short stacking energy: -324.380 Base-Backbone interact. energy: 2.157 local terms energy: -292.488711 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -75.622 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1606.873694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.873694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.741994 (E_RNA) where: Base-Base interactions energy: -1171.756 where: short stacking energy: -460.145 Base-Backbone interact. energy: 0.405 local terms energy: -437.391167 where: bonds (distance) C4'-P energy: -70.648 bonds (distance) P-C4' energy: -85.801 flat angles C4'-P-C4' energy: -95.676 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -122.291 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1564.194086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.194086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.706558 (E_RNA) where: Base-Base interactions energy: -1129.095 where: short stacking energy: -471.031 Base-Backbone interact. energy: 1.144 local terms energy: -440.755991 where: bonds (distance) C4'-P energy: -75.354 bonds (distance) P-C4' energy: -75.170 flat angles C4'-P-C4' energy: -99.511 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -131.096 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1522.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.017076 (E_RNA) where: Base-Base interactions energy: -1096.669 where: short stacking energy: -440.420 Base-Backbone interact. energy: -0.254 local terms energy: -429.093827 where: bonds (distance) C4'-P energy: -81.257 bonds (distance) P-C4' energy: -76.007 flat angles C4'-P-C4' energy: -88.243 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -123.917 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1462.130201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.130201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.093441 (E_RNA) where: Base-Base interactions energy: -1045.944 where: short stacking energy: -404.329 Base-Backbone interact. energy: -4.360 local terms energy: -412.789866 where: bonds (distance) C4'-P energy: -74.645 bonds (distance) P-C4' energy: -76.255 flat angles C4'-P-C4' energy: -89.351 flat angles P-C4'-P energy: -59.702 tors. eta vs tors. theta energy: -112.838 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1395.242215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.242215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.317677 (E_RNA) where: Base-Base interactions energy: -1004.731 where: short stacking energy: -388.107 Base-Backbone interact. energy: 0.218 local terms energy: -391.804684 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -98.515 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1365.102783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.102783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.626538 (E_RNA) where: Base-Base interactions energy: -977.924 where: short stacking energy: -396.653 Base-Backbone interact. energy: -2.149 local terms energy: -386.553739 where: bonds (distance) C4'-P energy: -69.831 bonds (distance) P-C4' energy: -71.785 flat angles C4'-P-C4' energy: -80.107 flat angles P-C4'-P energy: -55.645 tors. eta vs tors. theta energy: -109.187 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1351.961677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.961677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.639762 (E_RNA) where: Base-Base interactions energy: -978.609 where: short stacking energy: -395.816 Base-Backbone interact. energy: -0.125 local terms energy: -374.906294 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -73.679 flat angles C4'-P-C4' energy: -88.005 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -98.928 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1290.137584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.137584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.238240 (E_RNA) where: Base-Base interactions energy: -923.235 where: short stacking energy: -366.103 Base-Backbone interact. energy: -0.354 local terms energy: -367.649185 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -66.742 flat angles C4'-P-C4' energy: -86.235 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -101.924 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1236.661652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.661652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.677116 (E_RNA) where: Base-Base interactions energy: -902.320 where: short stacking energy: -345.220 Base-Backbone interact. energy: 2.235 local terms energy: -340.591746 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -97.972 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1142.088029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.088029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.404602 (E_RNA) where: Base-Base interactions energy: -833.027 where: short stacking energy: -326.852 Base-Backbone interact. energy: -1.453 local terms energy: -310.925179 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -81.422 Dist. restrs. and SS energy: 3.317 (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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1603.588952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.588952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.725063 (E_RNA) where: Base-Base interactions energy: -1155.391 where: short stacking energy: -451.475 Base-Backbone interact. energy: -0.419 local terms energy: -449.915236 where: bonds (distance) C4'-P energy: -86.267 bonds (distance) P-C4' energy: -79.528 flat angles C4'-P-C4' energy: -96.646 flat angles P-C4'-P energy: -56.977 tors. eta vs tors. theta energy: -130.497 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1544.467214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.467214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.415152 (E_RNA) where: Base-Base interactions energy: -1099.409 where: short stacking energy: -446.231 Base-Backbone interact. energy: 0.959 local terms energy: -447.964746 where: bonds (distance) C4'-P energy: -74.487 bonds (distance) P-C4' energy: -83.879 flat angles C4'-P-C4' energy: -94.326 flat angles P-C4'-P energy: -66.746 tors. eta vs tors. theta energy: -128.527 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1504.969949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.969949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.012711 (E_RNA) where: Base-Base interactions energy: -1097.208 where: short stacking energy: -459.597 Base-Backbone interact. energy: -1.578 local terms energy: -411.226633 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -88.739 flat angles P-C4'-P energy: -61.495 tors. eta vs tors. theta energy: -127.937 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1482.177899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.177899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.291092 (E_RNA) where: Base-Base interactions energy: -1063.088 where: short stacking energy: -413.796 Base-Backbone interact. energy: 0.352 local terms energy: -420.555633 where: bonds (distance) C4'-P energy: -88.123 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -90.018 flat angles P-C4'-P energy: -57.892 tors. eta vs tors. theta energy: -112.467 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1413.966266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.966266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.387415 (E_RNA) where: Base-Base interactions energy: -1016.738 where: short stacking energy: -403.405 Base-Backbone interact. energy: 0.475 local terms energy: -400.046336 where: bonds (distance) C4'-P energy: -70.567 bonds (distance) P-C4' energy: -80.527 flat angles C4'-P-C4' energy: -86.772 flat angles P-C4'-P energy: -53.872 tors. eta vs tors. theta energy: -108.309 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1340.813995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.813995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.249340 (E_RNA) where: Base-Base interactions energy: -967.632 where: short stacking energy: -378.807 Base-Backbone interact. energy: -0.328 local terms energy: -373.289118 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -82.079 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -104.672 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1315.611403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.611403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.390602 (E_RNA) where: Base-Base interactions energy: -944.158 where: short stacking energy: -363.100 Base-Backbone interact. energy: -3.181 local terms energy: -369.051624 where: bonds (distance) C4'-P energy: -73.815 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -85.100 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -96.471 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1272.216501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.216501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.035808 (E_RNA) where: Base-Base interactions energy: -928.013 where: short stacking energy: -362.648 Base-Backbone interact. energy: 0.101 local terms energy: -346.231551 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -85.172 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -98.497 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1241.102887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.102887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.470083 (E_RNA) where: Base-Base interactions energy: -917.821 where: short stacking energy: -327.405 Base-Backbone interact. energy: -1.218 local terms energy: -324.431565 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -51.724 tors. eta vs tors. theta energy: -84.521 Dist. restrs. and SS energy: 2.367 (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: 335 Temperature: 1.350000 Total energy: -1134.898460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.898460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.667034 (E_RNA) where: Base-Base interactions energy: -819.761 where: short stacking energy: -305.872 Base-Backbone interact. energy: -0.342 local terms energy: -319.564763 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -71.252 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -90.200 Dist. restrs. and SS energy: 4.769 (S_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: 336 Temperature: 0.900000 Total energy: -1614.583588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.583588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.072614 (E_RNA) where: Base-Base interactions energy: -1165.673 where: short stacking energy: -458.451 Base-Backbone interact. energy: 3.852 local terms energy: -456.251231 where: bonds (distance) C4'-P energy: -84.178 bonds (distance) P-C4' energy: -89.690 flat angles C4'-P-C4' energy: -95.024 flat angles P-C4'-P energy: -64.526 tors. eta vs tors. theta energy: -122.833 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1556.355893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.355893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.411992 (E_RNA) where: Base-Base interactions energy: -1115.466 where: short stacking energy: -453.497 Base-Backbone interact. energy: -1.838 local terms energy: -442.108504 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -91.493 flat angles C4'-P-C4' energy: -94.690 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -128.275 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: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1508.702537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.702537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.423479 (E_RNA) where: Base-Base interactions energy: -1073.265 where: short stacking energy: -439.119 Base-Backbone interact. energy: -1.618 local terms energy: -438.539968 where: bonds (distance) C4'-P energy: -65.515 bonds (distance) P-C4' energy: -80.430 flat angles C4'-P-C4' energy: -95.402 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -133.775 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1494.317968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.317968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.555064 (E_RNA) where: Base-Base interactions energy: -1056.882 where: short stacking energy: -412.983 Base-Backbone interact. energy: -1.402 local terms energy: -437.270405 where: bonds (distance) C4'-P energy: -76.588 bonds (distance) P-C4' energy: -77.474 flat angles C4'-P-C4' energy: -102.314 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -115.382 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1386.385836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.385836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.454333 (E_RNA) where: Base-Base interactions energy: -1007.899 where: short stacking energy: -409.345 Base-Backbone interact. energy: -1.185 local terms energy: -379.370026 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -85.486 flat angles P-C4'-P energy: -63.527 tors. eta vs tors. theta energy: -107.603 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1333.015629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.015629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.539993 (E_RNA) where: Base-Base interactions energy: -962.867 where: short stacking energy: -377.630 Base-Backbone interact. energy: -1.276 local terms energy: -370.397113 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -79.738 flat angles C4'-P-C4' energy: -84.599 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -101.358 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1344.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.327469 (E_RNA) where: Base-Base interactions energy: -974.347 where: short stacking energy: -387.851 Base-Backbone interact. energy: 1.048 local terms energy: -374.029302 where: bonds (distance) C4'-P energy: -73.086 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -104.033 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1275.169091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.169091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.182170 (E_RNA) where: Base-Base interactions energy: -932.910 where: short stacking energy: -355.248 Base-Backbone interact. energy: 1.239 local terms energy: -346.511852 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -82.145 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -103.036 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1257.105730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.105730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.163140 (E_RNA) where: Base-Base interactions energy: -892.797 where: short stacking energy: -344.884 Base-Backbone interact. energy: -1.405 local terms energy: -364.961413 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -77.565 flat angles C4'-P-C4' energy: -82.800 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -84.536 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1149.501168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.501168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.226047 (E_RNA) where: Base-Base interactions energy: -818.489 where: short stacking energy: -329.535 Base-Backbone interact. energy: 4.928 local terms energy: -341.664557 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -69.836 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -88.448 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1608.055817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.055817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.778052 (E_RNA) where: Base-Base interactions energy: -1177.202 where: short stacking energy: -454.425 Base-Backbone interact. energy: -0.002 local terms energy: -431.574488 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -75.412 flat angles C4'-P-C4' energy: -97.076 flat angles P-C4'-P energy: -61.262 tors. eta vs tors. theta energy: -129.873 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1548.522495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.522495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.322762 (E_RNA) where: Base-Base interactions energy: -1121.767 where: short stacking energy: -440.847 Base-Backbone interact. energy: -1.284 local terms energy: -428.271317 where: bonds (distance) C4'-P energy: -83.722 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -102.043 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -124.548 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1502.993991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.993991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.009997 (E_RNA) where: Base-Base interactions energy: -1090.140 where: short stacking energy: -427.987 Base-Backbone interact. energy: 0.377 local terms energy: -417.246118 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -71.038 flat angles C4'-P-C4' energy: -94.151 flat angles P-C4'-P energy: -64.965 tors. eta vs tors. theta energy: -120.651 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1490.301184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.301184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.628306 (E_RNA) where: Base-Base interactions energy: -1085.048 where: short stacking energy: -428.219 Base-Backbone interact. energy: 3.084 local terms energy: -409.663935 where: bonds (distance) C4'-P energy: -71.162 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -88.050 flat angles P-C4'-P energy: -61.301 tors. eta vs tors. theta energy: -113.847 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1435.529275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.529275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.779988 (E_RNA) where: Base-Base interactions energy: -1011.592 where: short stacking energy: -414.263 Base-Backbone interact. energy: -1.184 local terms energy: -424.003638 where: bonds (distance) C4'-P energy: -84.170 bonds (distance) P-C4' energy: -69.240 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -60.970 tors. eta vs tors. theta energy: -117.308 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1391.176050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.176050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.727519 (E_RNA) where: Base-Base interactions energy: -1016.812 where: short stacking energy: -392.513 Base-Backbone interact. energy: -0.488 local terms energy: -375.428283 where: bonds (distance) C4'-P energy: -66.979 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -83.914 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -107.748 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: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1318.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.924627 (E_RNA) where: Base-Base interactions energy: -935.632 where: short stacking energy: -384.034 Base-Backbone interact. energy: 0.639 local terms energy: -390.931727 where: bonds (distance) C4'-P energy: -71.591 bonds (distance) P-C4' energy: -77.688 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -58.331 tors. eta vs tors. theta energy: -107.197 Dist. restrs. and SS energy: 7.365 (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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1269.642693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.642693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.876466 (E_RNA) where: Base-Base interactions energy: -933.399 where: short stacking energy: -364.779 Base-Backbone interact. energy: -0.785 local terms energy: -343.807771 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -74.858 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -88.484 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1289.452091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.452091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.372002 (E_RNA) where: Base-Base interactions energy: -940.739 where: short stacking energy: -363.504 Base-Backbone interact. energy: -2.141 local terms energy: -347.491787 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -66.826 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -102.729 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1170.303584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.303584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.814555 (E_RNA) where: Base-Base interactions energy: -841.911 where: short stacking energy: -334.578 Base-Backbone interact. energy: 0.252 local terms energy: -336.155691 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -75.099 flat angles C4'-P-C4' energy: -74.393 flat angles P-C4'-P energy: -52.104 tors. eta vs tors. theta energy: -82.872 Dist. restrs. and SS energy: 7.511 (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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1593.711333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.711333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.312818 (E_RNA) where: Base-Base interactions energy: -1140.724 where: short stacking energy: -449.276 Base-Backbone interact. energy: -1.857 local terms energy: -453.731136 where: bonds (distance) C4'-P energy: -86.386 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -95.559 flat angles P-C4'-P energy: -67.727 tors. eta vs tors. theta energy: -123.483 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1528.816885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.816885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.142174 (E_RNA) where: Base-Base interactions energy: -1101.772 where: short stacking energy: -439.754 Base-Backbone interact. energy: -1.647 local terms energy: -428.722941 where: bonds (distance) C4'-P energy: -73.760 bonds (distance) P-C4' energy: -87.230 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -129.710 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1510.442547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.442547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.138469 (E_RNA) where: Base-Base interactions energy: -1089.093 where: short stacking energy: -434.116 Base-Backbone interact. energy: -1.717 local terms energy: -422.328668 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -97.997 flat angles P-C4'-P energy: -60.310 tors. eta vs tors. theta energy: -127.860 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1456.409224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.409224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.271134 (E_RNA) where: Base-Base interactions energy: -1044.805 where: short stacking energy: -434.056 Base-Backbone interact. energy: -1.559 local terms energy: -410.907582 where: bonds (distance) C4'-P energy: -79.978 bonds (distance) P-C4' energy: -75.062 flat angles C4'-P-C4' energy: -81.438 flat angles P-C4'-P energy: -57.907 tors. eta vs tors. theta energy: -116.522 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1440.401055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.401055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.052984 (E_RNA) where: Base-Base interactions energy: -1024.664 where: short stacking energy: -401.644 Base-Backbone interact. energy: 1.107 local terms energy: -418.496123 where: bonds (distance) C4'-P energy: -78.673 bonds (distance) P-C4' energy: -75.543 flat angles C4'-P-C4' energy: -89.156 flat angles P-C4'-P energy: -59.801 tors. eta vs tors. theta energy: -115.322 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1371.906189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.906189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.658926 (E_RNA) where: Base-Base interactions energy: -1001.518 where: short stacking energy: -384.354 Base-Backbone interact. energy: 0.360 local terms energy: -372.501088 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -75.136 flat angles C4'-P-C4' energy: -84.642 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -101.795 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1319.241879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.241879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.364460 (E_RNA) where: Base-Base interactions energy: -943.305 where: short stacking energy: -400.815 Base-Backbone interact. energy: -0.746 local terms energy: -380.313207 where: bonds (distance) C4'-P energy: -67.682 bonds (distance) P-C4' energy: -69.124 flat angles C4'-P-C4' energy: -88.162 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -107.948 Dist. restrs. and SS energy: 5.123 (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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1281.892106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.892106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.366574 (E_RNA) where: Base-Base interactions energy: -924.842 where: short stacking energy: -372.754 Base-Backbone interact. energy: -1.588 local terms energy: -359.936418 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -82.107 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -99.833 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1258.338377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.338377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.805536 (E_RNA) where: Base-Base interactions energy: -911.567 where: short stacking energy: -349.592 Base-Backbone interact. energy: 0.026 local terms energy: -347.264301 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -91.085 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: 338 Temperature: 1.350000 Total energy: -1137.193771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.193771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.331169 (E_RNA) where: Base-Base interactions energy: -851.753 where: short stacking energy: -320.598 Base-Backbone interact. energy: 0.447 local terms energy: -295.025091 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -71.410 Dist. restrs. and SS energy: 9.137 (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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1569.480979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.480979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.197364 (E_RNA) where: Base-Base interactions energy: -1117.949 where: short stacking energy: -431.504 Base-Backbone interact. energy: -1.344 local terms energy: -451.904655 where: bonds (distance) C4'-P energy: -83.338 bonds (distance) P-C4' energy: -80.142 flat angles C4'-P-C4' energy: -96.838 flat angles P-C4'-P energy: -63.873 tors. eta vs tors. theta energy: -127.714 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1522.311740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.311740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.281366 (E_RNA) where: Base-Base interactions energy: -1090.421 where: short stacking energy: -444.573 Base-Backbone interact. energy: -1.448 local terms energy: -434.412409 where: bonds (distance) C4'-P energy: -75.808 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -86.885 flat angles P-C4'-P energy: -65.084 tors. eta vs tors. theta energy: -131.093 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1535.826103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.826103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.285726 (E_RNA) where: Base-Base interactions energy: -1106.837 where: short stacking energy: -453.230 Base-Backbone interact. energy: 0.572 local terms energy: -433.020426 where: bonds (distance) C4'-P energy: -76.863 bonds (distance) P-C4' energy: -74.765 flat angles C4'-P-C4' energy: -96.168 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -130.639 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1452.439894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.439894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.032434 (E_RNA) where: Base-Base interactions energy: -1039.992 where: short stacking energy: -414.198 Base-Backbone interact. energy: -0.192 local terms energy: -412.848642 where: bonds (distance) C4'-P energy: -65.132 bonds (distance) P-C4' energy: -79.677 flat angles C4'-P-C4' energy: -89.350 flat angles P-C4'-P energy: -64.701 tors. eta vs tors. theta energy: -113.989 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: 339 Temperature: 1.100000 Total energy: -1415.297665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.297665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.074451 (E_RNA) where: Base-Base interactions energy: -1016.543 where: short stacking energy: -411.166 Base-Backbone interact. energy: -0.598 local terms energy: -398.933234 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -60.829 tors. eta vs tors. theta energy: -109.653 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1416.882152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.882152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.774588 (E_RNA) where: Base-Base interactions energy: -1015.422 where: short stacking energy: -392.833 Base-Backbone interact. energy: -0.850 local terms energy: -401.502572 where: bonds (distance) C4'-P energy: -79.535 bonds (distance) P-C4' energy: -76.167 flat angles C4'-P-C4' energy: -82.852 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -116.250 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1339.746146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.746146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.715804 (E_RNA) where: Base-Base interactions energy: -962.288 where: short stacking energy: -390.486 Base-Backbone interact. energy: -0.368 local terms energy: -380.059975 where: bonds (distance) C4'-P energy: -67.217 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -86.685 flat angles P-C4'-P energy: -62.748 tors. eta vs tors. theta energy: -110.160 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1312.337453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.337453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.058022 (E_RNA) where: Base-Base interactions energy: -945.067 where: short stacking energy: -362.405 Base-Backbone interact. energy: -3.765 local terms energy: -364.225531 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -76.288 flat angles C4'-P-C4' energy: -84.861 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -97.097 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1241.724803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.724803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.736405 (E_RNA) where: Base-Base interactions energy: -872.956 where: short stacking energy: -341.403 Base-Backbone interact. energy: -0.638 local terms energy: -370.142916 where: bonds (distance) C4'-P energy: -59.224 bonds (distance) P-C4' energy: -86.743 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -57.333 tors. eta vs tors. theta energy: -95.780 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1148.673113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.673113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.808305 (E_RNA) where: Base-Base interactions energy: -827.319 where: short stacking energy: -331.477 Base-Backbone interact. energy: 3.685 local terms energy: -330.174261 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -78.081 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -79.666 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1591.832966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.832966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.499402 (E_RNA) where: Base-Base interactions energy: -1144.686 where: short stacking energy: -447.125 Base-Backbone interact. energy: -2.828 local terms energy: -446.985567 where: bonds (distance) C4'-P energy: -74.124 bonds (distance) P-C4' energy: -81.710 flat angles C4'-P-C4' energy: -98.030 flat angles P-C4'-P energy: -68.529 tors. eta vs tors. theta energy: -124.593 Dist. restrs. and SS energy: 2.666 (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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1545.039129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.039129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.069685 (E_RNA) where: Base-Base interactions energy: -1095.231 where: short stacking energy: -445.548 Base-Backbone interact. energy: 1.182 local terms energy: -455.019912 where: bonds (distance) C4'-P energy: -87.966 bonds (distance) P-C4' energy: -71.642 flat angles C4'-P-C4' energy: -97.631 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -128.739 Dist. restrs. and SS energy: 4.031 (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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1546.716948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.716948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.358330 (E_RNA) where: Base-Base interactions energy: -1127.820 where: short stacking energy: -438.383 Base-Backbone interact. energy: -0.660 local terms energy: -419.878718 where: bonds (distance) C4'-P energy: -68.562 bonds (distance) P-C4' energy: -75.756 flat angles C4'-P-C4' energy: -88.973 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -123.980 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1444.998413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.998413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.421285 (E_RNA) where: Base-Base interactions energy: -1035.657 where: short stacking energy: -420.123 Base-Backbone interact. energy: -0.480 local terms energy: -410.284328 where: bonds (distance) C4'-P energy: -75.576 bonds (distance) P-C4' energy: -77.191 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -114.304 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1405.753529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.753529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.021193 (E_RNA) where: Base-Base interactions energy: -998.349 where: short stacking energy: -389.865 Base-Backbone interact. energy: 3.120 local terms energy: -411.792199 where: bonds (distance) C4'-P energy: -82.945 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -54.196 tors. eta vs tors. theta energy: -114.024 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1393.624676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.624676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.519361 (E_RNA) where: Base-Base interactions energy: -995.320 where: short stacking energy: -393.781 Base-Backbone interact. energy: 0.086 local terms energy: -399.285753 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -66.072 flat angles C4'-P-C4' energy: -91.650 flat angles P-C4'-P energy: -68.275 tors. eta vs tors. theta energy: -112.913 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1315.665250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.665250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.033190 (E_RNA) where: Base-Base interactions energy: -947.644 where: short stacking energy: -383.038 Base-Backbone interact. energy: -2.947 local terms energy: -371.442008 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -87.931 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -95.960 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1284.612054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.612054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.264636 (E_RNA) where: Base-Base interactions energy: -935.799 where: short stacking energy: -367.223 Base-Backbone interact. energy: -0.644 local terms energy: -349.821369 where: bonds (distance) C4'-P energy: -63.662 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -82.362 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -93.878 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1231.667951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.667951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.549963 (E_RNA) where: Base-Base interactions energy: -892.385 where: short stacking energy: -356.198 Base-Backbone interact. energy: 0.503 local terms energy: -341.668528 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -71.797 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -92.945 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: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1153.549296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.549296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.329937 (E_RNA) where: Base-Base interactions energy: -824.546 where: short stacking energy: -315.452 Base-Backbone interact. energy: -0.114 local terms energy: -335.669928 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -78.377 flat angles C4'-P-C4' energy: -78.679 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1583.025052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.025052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.859723 (E_RNA) where: Base-Base interactions energy: -1132.549 where: short stacking energy: -448.846 Base-Backbone interact. energy: -1.134 local terms energy: -451.176226 where: bonds (distance) C4'-P energy: -76.661 bonds (distance) P-C4' energy: -89.831 flat angles C4'-P-C4' energy: -97.417 flat angles P-C4'-P energy: -63.787 tors. eta vs tors. theta energy: -123.480 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1533.903039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.903039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.051885 (E_RNA) where: Base-Base interactions energy: -1090.120 where: short stacking energy: -438.597 Base-Backbone interact. energy: -0.670 local terms energy: -445.261707 where: bonds (distance) C4'-P energy: -83.758 bonds (distance) P-C4' energy: -85.129 flat angles C4'-P-C4' energy: -86.932 flat angles P-C4'-P energy: -68.946 tors. eta vs tors. theta energy: -120.496 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1558.335443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.335443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.761812 (E_RNA) where: Base-Base interactions energy: -1134.834 where: short stacking energy: -457.696 Base-Backbone interact. energy: 1.310 local terms energy: -425.238430 where: bonds (distance) C4'-P energy: -77.376 bonds (distance) P-C4' energy: -75.649 flat angles C4'-P-C4' energy: -87.768 flat angles P-C4'-P energy: -62.501 tors. eta vs tors. theta energy: -121.945 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1446.086527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.086527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.438820 (E_RNA) where: Base-Base interactions energy: -1038.548 where: short stacking energy: -432.145 Base-Backbone interact. energy: -0.496 local terms energy: -408.395011 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -88.694 flat angles P-C4'-P energy: -67.783 tors. eta vs tors. theta energy: -112.059 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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1382.774570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.774570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.918406 (E_RNA) where: Base-Base interactions energy: -1004.329 where: short stacking energy: -396.128 Base-Backbone interact. energy: -1.494 local terms energy: -378.825383 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -73.105 flat angles C4'-P-C4' energy: -82.876 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1368.752395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.752395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.246705 (E_RNA) where: Base-Base interactions energy: -987.778 where: short stacking energy: -406.988 Base-Backbone interact. energy: 0.029 local terms energy: -382.497122 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -65.706 flat angles C4'-P-C4' energy: -90.586 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: -111.363 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1321.346921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.346921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.509331 (E_RNA) where: Base-Base interactions energy: -953.021 where: short stacking energy: -392.113 Base-Backbone interact. energy: -1.169 local terms energy: -370.318577 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -60.055 tors. eta vs tors. theta energy: -107.375 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1250.872772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.872772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.214354 (E_RNA) where: Base-Base interactions energy: -923.992 where: short stacking energy: -364.781 Base-Backbone interact. energy: 0.944 local terms energy: -330.166927 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -75.908 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -92.257 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1246.108422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.108422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.223697 (E_RNA) where: Base-Base interactions energy: -892.048 where: short stacking energy: -351.080 Base-Backbone interact. energy: 0.079 local terms energy: -356.254882 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -70.618 flat angles P-C4'-P energy: -55.958 tors. eta vs tors. theta energy: -95.568 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: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1145.881392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.881392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.964058 (E_RNA) where: Base-Base interactions energy: -815.228 where: short stacking energy: -322.678 Base-Backbone interact. energy: 0.827 local terms energy: -345.563194 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -59.532 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: 14.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1575.608077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.608077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.269667 (E_RNA) where: Base-Base interactions energy: -1124.927 where: short stacking energy: -457.755 Base-Backbone interact. energy: -0.644 local terms energy: -450.699105 where: bonds (distance) C4'-P energy: -81.610 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -103.215 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -129.570 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1533.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.809005 (E_RNA) where: Base-Base interactions energy: -1102.196 where: short stacking energy: -427.916 Base-Backbone interact. energy: -0.952 local terms energy: -431.661177 where: bonds (distance) C4'-P energy: -69.522 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -100.404 flat angles P-C4'-P energy: -62.602 tors. eta vs tors. theta energy: -120.093 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1518.132651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.132651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.162358 (E_RNA) where: Base-Base interactions energy: -1099.103 where: short stacking energy: -428.251 Base-Backbone interact. energy: -2.172 local terms energy: -417.887955 where: bonds (distance) C4'-P energy: -70.305 bonds (distance) P-C4' energy: -82.644 flat angles C4'-P-C4' energy: -90.146 flat angles P-C4'-P energy: -60.457 tors. eta vs tors. theta energy: -114.335 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1485.024531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.024531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.965718 (E_RNA) where: Base-Base interactions energy: -1061.485 where: short stacking energy: -426.826 Base-Backbone interact. energy: -1.019 local terms energy: -423.461416 where: bonds (distance) C4'-P energy: -77.098 bonds (distance) P-C4' energy: -80.542 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -122.047 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1406.940959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.940959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.604723 (E_RNA) where: Base-Base interactions energy: -993.357 where: short stacking energy: -388.975 Base-Backbone interact. energy: -0.509 local terms energy: -413.738326 where: bonds (distance) C4'-P energy: -72.776 bonds (distance) P-C4' energy: -74.167 flat angles C4'-P-C4' energy: -89.382 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -118.948 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1361.777506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.777506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.182667 (E_RNA) where: Base-Base interactions energy: -981.600 where: short stacking energy: -395.935 Base-Backbone interact. energy: 0.201 local terms energy: -381.783470 where: bonds (distance) C4'-P energy: -77.201 bonds (distance) P-C4' energy: -76.032 flat angles C4'-P-C4' energy: -80.019 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -105.309 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1320.483067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.483067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.327368 (E_RNA) where: Base-Base interactions energy: -955.392 where: short stacking energy: -387.807 Base-Backbone interact. energy: -0.736 local terms energy: -366.199944 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -86.827 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -110.510 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1267.888889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.888889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.438718 (E_RNA) where: Base-Base interactions energy: -907.140 where: short stacking energy: -351.880 Base-Backbone interact. energy: 0.659 local terms energy: -362.956859 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -75.501 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -89.287 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1252.635615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.635615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.072198 (E_RNA) where: Base-Base interactions energy: -901.492 where: short stacking energy: -342.980 Base-Backbone interact. energy: 1.718 local terms energy: -354.297998 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -90.125 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -92.102 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1152.168600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.168600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.742385 (E_RNA) where: Base-Base interactions energy: -827.531 where: short stacking energy: -322.870 Base-Backbone interact. energy: -0.900 local terms energy: -329.311595 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -72.301 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -78.908 Dist. restrs. and SS energy: 5.574 (S_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: 343 Temperature: 0.900000 Total energy: -1587.921704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.921704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.525370 (E_RNA) where: Base-Base interactions energy: -1139.752 where: short stacking energy: -457.170 Base-Backbone interact. energy: -1.868 local terms energy: -446.905489 where: bonds (distance) C4'-P energy: -84.502 bonds (distance) P-C4' energy: -90.567 flat angles C4'-P-C4' energy: -90.129 flat angles P-C4'-P energy: -61.953 tors. eta vs tors. theta energy: -119.755 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1535.890282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.890282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.700032 (E_RNA) where: Base-Base interactions energy: -1096.600 where: short stacking energy: -435.207 Base-Backbone interact. energy: 1.110 local terms energy: -441.210146 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -79.775 flat angles C4'-P-C4' energy: -88.093 flat angles P-C4'-P energy: -72.912 tors. eta vs tors. theta energy: -122.749 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1503.574154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.574154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.452539 (E_RNA) where: Base-Base interactions energy: -1077.522 where: short stacking energy: -424.205 Base-Backbone interact. energy: -0.764 local terms energy: -429.166144 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -86.340 flat angles C4'-P-C4' energy: -89.991 flat angles P-C4'-P energy: -62.737 tors. eta vs tors. theta energy: -120.275 Dist. restrs. and SS energy: 3.878 (S_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: -1470.829964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.829964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.077803 (E_RNA) where: Base-Base interactions energy: -1062.878 where: short stacking energy: -431.417 Base-Backbone interact. energy: -0.991 local terms energy: -408.209020 where: bonds (distance) C4'-P energy: -73.017 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -91.884 flat angles P-C4'-P energy: -69.410 tors. eta vs tors. theta energy: -115.750 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: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1399.405906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.405906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.936679 (E_RNA) where: Base-Base interactions energy: -1019.469 where: short stacking energy: -402.511 Base-Backbone interact. energy: -1.702 local terms energy: -379.766118 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -69.463 flat angles C4'-P-C4' energy: -79.440 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -107.994 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1343.200201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.200201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.538120 (E_RNA) where: Base-Base interactions energy: -965.695 where: short stacking energy: -380.330 Base-Backbone interact. energy: -0.862 local terms energy: -380.567963 where: bonds (distance) C4'-P energy: -83.569 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -91.839 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -98.831 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1320.219571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.219571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.906328 (E_RNA) where: Base-Base interactions energy: -965.602 where: short stacking energy: -399.759 Base-Backbone interact. energy: -0.329 local terms energy: -354.975664 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -101.466 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1280.965885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.965885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.433475 (E_RNA) where: Base-Base interactions energy: -925.685 where: short stacking energy: -370.536 Base-Backbone interact. energy: -0.960 local terms energy: -358.787960 where: bonds (distance) C4'-P energy: -66.622 bonds (distance) P-C4' energy: -70.489 flat angles C4'-P-C4' energy: -78.389 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -94.632 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1219.240318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.240318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.758410 (E_RNA) where: Base-Base interactions energy: -885.715 where: short stacking energy: -340.935 Base-Backbone interact. energy: -1.327 local terms energy: -336.716960 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -76.999 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -90.652 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1148.644405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.644405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.245766 (E_RNA) where: Base-Base interactions energy: -834.060 where: short stacking energy: -313.600 Base-Backbone interact. energy: 0.652 local terms energy: -324.836876 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -86.917 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1582.626729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.626729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.681009 (E_RNA) where: Base-Base interactions energy: -1138.878 where: short stacking energy: -451.679 Base-Backbone interact. energy: -1.190 local terms energy: -443.613187 where: bonds (distance) C4'-P energy: -79.233 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -91.217 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -123.542 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1541.778499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.778499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.566509 (E_RNA) where: Base-Base interactions energy: -1107.956 where: short stacking energy: -460.583 Base-Backbone interact. energy: -0.132 local terms energy: -435.478876 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -72.746 flat angles C4'-P-C4' energy: -97.506 flat angles P-C4'-P energy: -64.853 tors. eta vs tors. theta energy: -125.803 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1532.129658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.129658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.123510 (E_RNA) where: Base-Base interactions energy: -1097.771 where: short stacking energy: -435.968 Base-Backbone interact. energy: -2.517 local terms energy: -432.835086 where: bonds (distance) C4'-P energy: -66.127 bonds (distance) P-C4' energy: -81.807 flat angles C4'-P-C4' energy: -92.772 flat angles P-C4'-P energy: -64.743 tors. eta vs tors. theta energy: -127.387 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1470.203565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.203565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.413202 (E_RNA) where: Base-Base interactions energy: -1053.938 where: short stacking energy: -419.183 Base-Backbone interact. energy: -2.339 local terms energy: -417.135932 where: bonds (distance) C4'-P energy: -72.945 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -92.140 flat angles P-C4'-P energy: -59.456 tors. eta vs tors. theta energy: -123.894 Dist. restrs. and SS energy: 3.210 (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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1386.429515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.429515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.178406 (E_RNA) where: Base-Base interactions energy: -980.302 where: short stacking energy: -388.446 Base-Backbone interact. energy: -1.075 local terms energy: -406.173535 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -77.034 flat angles C4'-P-C4' energy: -85.492 flat angles P-C4'-P energy: -61.003 tors. eta vs tors. theta energy: -106.670 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1364.517361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.517361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.130385 (E_RNA) where: Base-Base interactions energy: -994.853 where: short stacking energy: -392.940 Base-Backbone interact. energy: -1.491 local terms energy: -369.785893 where: bonds (distance) C4'-P energy: -70.711 bonds (distance) P-C4' energy: -76.624 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -102.489 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1328.649314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.649314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.149900 (E_RNA) where: Base-Base interactions energy: -959.584 where: short stacking energy: -376.833 Base-Backbone interact. energy: 0.144 local terms energy: -369.709877 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -90.617 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -103.690 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1288.962435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.962435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.114487 (E_RNA) where: Base-Base interactions energy: -921.153 where: short stacking energy: -360.044 Base-Backbone interact. energy: -2.751 local terms energy: -370.211146 where: bonds (distance) C4'-P energy: -68.129 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -56.446 tors. eta vs tors. theta energy: -101.339 Dist. restrs. and SS energy: 5.152 (S_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: -1220.985084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.985084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.837848 (E_RNA) where: Base-Base interactions energy: -868.619 where: short stacking energy: -350.001 Base-Backbone interact. energy: -1.043 local terms energy: -357.175783 where: bonds (distance) C4'-P energy: -66.712 bonds (distance) P-C4' energy: -66.111 flat angles C4'-P-C4' energy: -86.841 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1204.511497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.511497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.282543 (E_RNA) where: Base-Base interactions energy: -874.219 where: short stacking energy: -336.711 Base-Backbone interact. energy: 0.522 local terms energy: -337.585798 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -80.506 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1593.816956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.816956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.479080 (E_RNA) where: Base-Base interactions energy: -1135.462 where: short stacking energy: -451.578 Base-Backbone interact. energy: -1.452 local terms energy: -457.565215 where: bonds (distance) C4'-P energy: -82.735 bonds (distance) P-C4' energy: -87.029 flat angles C4'-P-C4' energy: -98.941 flat angles P-C4'-P energy: -65.051 tors. eta vs tors. theta energy: -123.810 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1559.863073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.863073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.269524 (E_RNA) where: Base-Base interactions energy: -1129.146 where: short stacking energy: -439.926 Base-Backbone interact. energy: 0.293 local terms energy: -431.416224 where: bonds (distance) C4'-P energy: -69.770 bonds (distance) P-C4' energy: -83.605 flat angles C4'-P-C4' energy: -93.187 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -119.009 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: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1487.049911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.049911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.335045 (E_RNA) where: Base-Base interactions energy: -1047.355 where: short stacking energy: -422.875 Base-Backbone interact. energy: 0.889 local terms energy: -443.869088 where: bonds (distance) C4'-P energy: -84.672 bonds (distance) P-C4' energy: -83.269 flat angles C4'-P-C4' energy: -96.954 flat angles P-C4'-P energy: -61.090 tors. eta vs tors. theta energy: -117.884 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1413.813216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.813216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.687366 (E_RNA) where: Base-Base interactions energy: -1008.592 where: short stacking energy: -403.558 Base-Backbone interact. energy: -1.647 local terms energy: -404.448877 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -88.402 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -109.799 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1437.431592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.431592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.908396 (E_RNA) where: Base-Base interactions energy: -1044.164 where: short stacking energy: -393.244 Base-Backbone interact. energy: -0.775 local terms energy: -394.969056 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -75.433 flat angles C4'-P-C4' energy: -84.091 flat angles P-C4'-P energy: -59.099 tors. eta vs tors. theta energy: -114.008 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1330.363497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.363497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.169458 (E_RNA) where: Base-Base interactions energy: -967.819 where: short stacking energy: -382.059 Base-Backbone interact. energy: -2.316 local terms energy: -362.033768 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -81.628 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -97.466 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1343.613024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.613024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.105780 (E_RNA) where: Base-Base interactions energy: -971.988 where: short stacking energy: -388.675 Base-Backbone interact. energy: 1.139 local terms energy: -374.256411 where: bonds (distance) C4'-P energy: -74.786 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -74.322 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -107.429 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1290.059209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.059209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.844472 (E_RNA) where: Base-Base interactions energy: -908.357 where: short stacking energy: -366.392 Base-Backbone interact. energy: -0.530 local terms energy: -384.957471 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -90.056 flat angles P-C4'-P energy: -61.106 tors. eta vs tors. theta energy: -101.300 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1194.783215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.783215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.586063 (E_RNA) where: Base-Base interactions energy: -860.750 where: short stacking energy: -338.707 Base-Backbone interact. energy: 3.609 local terms energy: -339.445382 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -72.656 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1206.206734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.206734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.291455 (E_RNA) where: Base-Base interactions energy: -877.785 where: short stacking energy: -341.987 Base-Backbone interact. energy: -1.178 local terms energy: -333.328216 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -80.622 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -92.982 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1576.891910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.891910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.751919 (E_RNA) where: Base-Base interactions energy: -1135.190 where: short stacking energy: -456.777 Base-Backbone interact. energy: -0.799 local terms energy: -441.763847 where: bonds (distance) C4'-P energy: -72.712 bonds (distance) P-C4' energy: -72.528 flat angles C4'-P-C4' energy: -101.999 flat angles P-C4'-P energy: -69.373 tors. eta vs tors. theta energy: -125.152 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1567.916530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.916530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.490615 (E_RNA) where: Base-Base interactions energy: -1153.682 where: short stacking energy: -469.045 Base-Backbone interact. energy: 2.500 local terms energy: -417.308979 where: bonds (distance) C4'-P energy: -71.026 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -90.156 flat angles P-C4'-P energy: -64.127 tors. eta vs tors. theta energy: -125.161 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1521.862894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.862894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.122558 (E_RNA) where: Base-Base interactions energy: -1088.339 where: short stacking energy: -437.833 Base-Backbone interact. energy: -0.435 local terms energy: -434.348451 where: bonds (distance) C4'-P energy: -79.183 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -88.878 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -119.918 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1413.647430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.647430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.529683 (E_RNA) where: Base-Base interactions energy: -1007.441 where: short stacking energy: -406.276 Base-Backbone interact. energy: -1.413 local terms energy: -405.675946 where: bonds (distance) C4'-P energy: -77.036 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -83.793 flat angles P-C4'-P energy: -63.543 tors. eta vs tors. theta energy: -107.984 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1442.648012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.648012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.736197 (E_RNA) where: Base-Base interactions energy: -1040.567 where: short stacking energy: -417.504 Base-Backbone interact. energy: -0.098 local terms energy: -403.071349 where: bonds (distance) C4'-P energy: -66.413 bonds (distance) P-C4' energy: -81.095 flat angles C4'-P-C4' energy: -85.458 flat angles P-C4'-P energy: -59.834 tors. eta vs tors. theta energy: -110.272 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1382.141648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.141648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.003455 (E_RNA) where: Base-Base interactions energy: -981.861 where: short stacking energy: -397.381 Base-Backbone interact. energy: 0.065 local terms energy: -401.207204 where: bonds (distance) C4'-P energy: -73.246 bonds (distance) P-C4' energy: -84.461 flat angles C4'-P-C4' energy: -83.085 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -108.446 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1329.890569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.890569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.834970 (E_RNA) where: Base-Base interactions energy: -956.502 where: short stacking energy: -372.741 Base-Backbone interact. energy: -0.622 local terms energy: -373.711887 where: bonds (distance) C4'-P energy: -67.833 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -72.863 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -108.861 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: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1308.383326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.383326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.406406 (E_RNA) where: Base-Base interactions energy: -941.916 where: short stacking energy: -374.074 Base-Backbone interact. energy: -3.648 local terms energy: -365.842009 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -87.495 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -102.058 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1250.756539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.756539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.930454 (E_RNA) where: Base-Base interactions energy: -884.037 where: short stacking energy: -351.472 Base-Backbone interact. energy: -1.059 local terms energy: -368.834012 where: bonds (distance) C4'-P energy: -67.285 bonds (distance) P-C4' energy: -70.123 flat angles C4'-P-C4' energy: -73.052 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -102.418 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1157.949790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.949790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.331034 (E_RNA) where: Base-Base interactions energy: -832.775 where: short stacking energy: -316.812 Base-Backbone interact. energy: 1.055 local terms energy: -332.610425 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -82.950 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1589.187263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.187263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.512214 (E_RNA) where: Base-Base interactions energy: -1129.038 where: short stacking energy: -440.656 Base-Backbone interact. energy: 0.749 local terms energy: -462.222991 where: bonds (distance) C4'-P energy: -81.132 bonds (distance) P-C4' energy: -81.322 flat angles C4'-P-C4' energy: -104.869 flat angles P-C4'-P energy: -65.428 tors. eta vs tors. theta energy: -129.471 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1568.497972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.497972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.048451 (E_RNA) where: Base-Base interactions energy: -1146.918 where: short stacking energy: -454.555 Base-Backbone interact. energy: -0.831 local terms energy: -421.300139 where: bonds (distance) C4'-P energy: -72.950 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -94.919 flat angles P-C4'-P energy: -60.259 tors. eta vs tors. theta energy: -127.925 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1528.685092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.685092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.173432 (E_RNA) where: Base-Base interactions energy: -1095.069 where: short stacking energy: -444.247 Base-Backbone interact. energy: -0.817 local terms energy: -435.287272 where: bonds (distance) C4'-P energy: -82.431 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -94.430 flat angles P-C4'-P energy: -61.230 tors. eta vs tors. theta energy: -125.674 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1456.143658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.143658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.422873 (E_RNA) where: Base-Base interactions energy: -1028.157 where: short stacking energy: -417.885 Base-Backbone interact. energy: -1.732 local terms energy: -427.533607 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -77.736 flat angles C4'-P-C4' energy: -90.276 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -114.462 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1404.829838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.829838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.693250 (E_RNA) where: Base-Base interactions energy: -1003.518 where: short stacking energy: -393.249 Base-Backbone interact. energy: -1.397 local terms energy: -400.777680 where: bonds (distance) C4'-P energy: -80.622 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -110.992 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1354.017420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.017420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.095259 (E_RNA) where: Base-Base interactions energy: -961.767 where: short stacking energy: -378.067 Base-Backbone interact. energy: -0.373 local terms energy: -392.954827 where: bonds (distance) C4'-P energy: -76.228 bonds (distance) P-C4' energy: -83.708 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -97.741 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1334.714393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.714393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.724372 (E_RNA) where: Base-Base interactions energy: -977.934 where: short stacking energy: -388.750 Base-Backbone interact. energy: -0.297 local terms energy: -357.493409 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -54.874 tors. eta vs tors. theta energy: -104.882 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1278.273603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.273603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.368177 (E_RNA) where: Base-Base interactions energy: -921.780 where: short stacking energy: -366.900 Base-Backbone interact. energy: -1.177 local terms energy: -362.411257 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -68.560 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -109.776 Dist. restrs. and SS energy: 7.095 (S_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: 347 Temperature: 1.300000 Total energy: -1257.827301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.827301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.675855 (E_RNA) where: Base-Base interactions energy: -919.932 where: short stacking energy: -370.431 Base-Backbone interact. energy: -1.055 local terms energy: -339.688966 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -77.443 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -57.479 tors. eta vs tors. theta energy: -86.675 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1160.330346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.330346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.726559 (E_RNA) where: Base-Base interactions energy: -848.422 where: short stacking energy: -337.655 Base-Backbone interact. energy: -1.530 local terms energy: -315.773909 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -83.210 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -83.262 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. 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: -1582.302694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.955074 (E_RNA) where: Base-Base interactions energy: -1128.143 where: short stacking energy: -450.519 Base-Backbone interact. energy: -1.271 local terms energy: -453.541071 where: bonds (distance) C4'-P energy: -83.208 bonds (distance) P-C4' energy: -86.241 flat angles C4'-P-C4' energy: -92.245 flat angles P-C4'-P energy: -59.731 tors. eta vs tors. theta energy: -132.116 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1572.961946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.961946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.794602 (E_RNA) where: Base-Base interactions energy: -1139.945 where: short stacking energy: -446.141 Base-Backbone interact. energy: -1.879 local terms energy: -431.969855 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -70.889 flat angles C4'-P-C4' energy: -98.585 flat angles P-C4'-P energy: -67.688 tors. eta vs tors. theta energy: -124.771 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: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1526.804806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.804806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.264557 (E_RNA) where: Base-Base interactions energy: -1097.528 where: short stacking energy: -431.649 Base-Backbone interact. energy: -1.723 local terms energy: -430.013564 where: bonds (distance) C4'-P energy: -70.571 bonds (distance) P-C4' energy: -78.935 flat angles C4'-P-C4' energy: -94.654 flat angles P-C4'-P energy: -60.512 tors. eta vs tors. theta energy: -125.342 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1456.455595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.455595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.393811 (E_RNA) where: Base-Base interactions energy: -1044.937 where: short stacking energy: -420.605 Base-Backbone interact. energy: -0.704 local terms energy: -412.752678 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -96.258 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -118.408 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1378.484625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.484625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.342892 (E_RNA) where: Base-Base interactions energy: -980.667 where: short stacking energy: -390.611 Base-Backbone interact. energy: -1.074 local terms energy: -397.602471 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -90.355 flat angles P-C4'-P energy: -61.889 tors. eta vs tors. theta energy: -101.984 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1351.734031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.734031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.660624 (E_RNA) where: Base-Base interactions energy: -965.179 where: short stacking energy: -395.341 Base-Backbone interact. energy: 0.179 local terms energy: -387.895137 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -92.024 flat angles P-C4'-P energy: -61.915 tors. eta vs tors. theta energy: -105.818 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1360.359108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.359108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.026917 (E_RNA) where: Base-Base interactions energy: -987.979 where: short stacking energy: -382.941 Base-Backbone interact. energy: -1.462 local terms energy: -371.585210 where: bonds (distance) C4'-P energy: -73.898 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -87.394 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -107.910 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1297.970362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.970362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.577872 (E_RNA) where: Base-Base interactions energy: -903.270 where: short stacking energy: -372.574 Base-Backbone interact. energy: -0.874 local terms energy: -404.434036 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -79.984 flat angles C4'-P-C4' energy: -85.107 flat angles P-C4'-P energy: -55.407 tors. eta vs tors. theta energy: -105.097 Dist. restrs. and SS energy: 10.608 (S_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: 348 Temperature: 1.300000 Total energy: -1265.193996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.193996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.901781 (E_RNA) where: Base-Base interactions energy: -902.002 where: short stacking energy: -348.157 Base-Backbone interact. energy: -1.550 local terms energy: -364.349631 where: bonds (distance) C4'-P energy: -75.159 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -77.169 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -97.149 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1173.401366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.401366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.853668 (E_RNA) where: Base-Base interactions energy: -850.188 where: short stacking energy: -320.948 Base-Backbone interact. energy: 1.693 local terms energy: -329.358496 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -77.963 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1569.251454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.251454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.715407 (E_RNA) where: Base-Base interactions energy: -1149.829 where: short stacking energy: -456.077 Base-Backbone interact. energy: -0.974 local terms energy: -418.911995 where: bonds (distance) C4'-P energy: -71.784 bonds (distance) P-C4' energy: -78.562 flat angles C4'-P-C4' energy: -91.120 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -129.049 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: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1561.570876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.570876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.621166 (E_RNA) where: Base-Base interactions energy: -1124.470 where: short stacking energy: -445.322 Base-Backbone interact. energy: -0.422 local terms energy: -437.729132 where: bonds (distance) C4'-P energy: -74.077 bonds (distance) P-C4' energy: -84.165 flat angles C4'-P-C4' energy: -92.936 flat angles P-C4'-P energy: -62.296 tors. eta vs tors. theta energy: -124.256 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: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1524.428006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.428006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.918108 (E_RNA) where: Base-Base interactions energy: -1081.198 where: short stacking energy: -431.441 Base-Backbone interact. energy: -1.803 local terms energy: -442.916863 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -93.197 flat angles C4'-P-C4' energy: -89.942 flat angles P-C4'-P energy: -66.950 tors. eta vs tors. theta energy: -119.973 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1467.784053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.784053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.628620 (E_RNA) where: Base-Base interactions energy: -1050.667 where: short stacking energy: -422.263 Base-Backbone interact. energy: -0.674 local terms energy: -417.286927 where: bonds (distance) C4'-P energy: -81.718 bonds (distance) P-C4' energy: -71.653 flat angles C4'-P-C4' energy: -87.850 flat angles P-C4'-P energy: -58.099 tors. eta vs tors. theta energy: -117.966 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1373.346198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.346198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.003767 (E_RNA) where: Base-Base interactions energy: -985.788 where: short stacking energy: -382.407 Base-Backbone interact. energy: -0.972 local terms energy: -387.243490 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -82.973 flat angles C4'-P-C4' energy: -85.754 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -109.196 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1341.096765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.096765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.448605 (E_RNA) where: Base-Base interactions energy: -984.586 where: short stacking energy: -394.535 Base-Backbone interact. energy: -1.346 local terms energy: -356.517260 where: bonds (distance) C4'-P energy: -77.059 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -104.492 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: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1341.014707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.014707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.378750 (E_RNA) where: Base-Base interactions energy: -955.023 where: short stacking energy: -389.629 Base-Backbone interact. energy: 1.392 local terms energy: -389.199396 where: bonds (distance) C4'-P energy: -66.153 bonds (distance) P-C4' energy: -85.071 flat angles C4'-P-C4' energy: -88.759 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -98.759 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1306.632061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.632061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.294151 (E_RNA) where: Base-Base interactions energy: -942.772 where: short stacking energy: -358.101 Base-Backbone interact. energy: -0.609 local terms energy: -364.913024 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -79.330 flat angles C4'-P-C4' energy: -82.109 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -103.239 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1251.174990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.174990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.079143 (E_RNA) where: Base-Base interactions energy: -907.104 where: short stacking energy: -359.316 Base-Backbone interact. energy: 0.452 local terms energy: -355.426459 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -71.495 flat angles P-C4'-P energy: -68.977 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: 10.904 (S_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: -1144.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.122608 (E_RNA) where: Base-Base interactions energy: -826.485 where: short stacking energy: -324.003 Base-Backbone interact. energy: 1.219 local terms energy: -329.856943 where: bonds (distance) C4'-P energy: -76.228 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -88.240 Dist. restrs. and SS energy: 10.800 (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: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1574.477103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.477103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.940821 (E_RNA) where: Base-Base interactions energy: -1126.054 where: short stacking energy: -446.975 Base-Backbone interact. energy: -1.812 local terms energy: -447.075077 where: bonds (distance) C4'-P energy: -87.820 bonds (distance) P-C4' energy: -79.349 flat angles C4'-P-C4' energy: -93.569 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -133.750 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1558.032199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.032199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.283931 (E_RNA) where: Base-Base interactions energy: -1114.124 where: short stacking energy: -449.704 Base-Backbone interact. energy: -1.239 local terms energy: -444.920448 where: bonds (distance) C4'-P energy: -85.641 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -98.958 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -134.475 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1522.329881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.329881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.046825 (E_RNA) where: Base-Base interactions energy: -1085.160 where: short stacking energy: -434.164 Base-Backbone interact. energy: -3.128 local terms energy: -434.758897 where: bonds (distance) C4'-P energy: -76.849 bonds (distance) P-C4' energy: -81.553 flat angles C4'-P-C4' energy: -93.652 flat angles P-C4'-P energy: -57.132 tors. eta vs tors. theta energy: -125.573 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: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1493.158215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.158215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.243369 (E_RNA) where: Base-Base interactions energy: -1071.949 where: short stacking energy: -433.978 Base-Backbone interact. energy: 0.382 local terms energy: -422.676245 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -76.746 flat angles C4'-P-C4' energy: -89.581 flat angles P-C4'-P energy: -63.942 tors. eta vs tors. theta energy: -127.990 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1397.416817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.416817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.011441 (E_RNA) where: Base-Base interactions energy: -1013.055 where: short stacking energy: -416.899 Base-Backbone interact. energy: -0.624 local terms energy: -385.332099 where: bonds (distance) C4'-P energy: -59.217 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -80.718 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -119.709 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1373.938815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.938815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.862350 (E_RNA) where: Base-Base interactions energy: -984.802 where: short stacking energy: -389.140 Base-Backbone interact. energy: -1.839 local terms energy: -388.221568 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -74.498 flat angles C4'-P-C4' energy: -92.672 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -106.026 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1320.128496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.128496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.447807 (E_RNA) where: Base-Base interactions energy: -946.957 where: short stacking energy: -371.641 Base-Backbone interact. energy: -0.460 local terms energy: -375.030992 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -78.316 flat angles C4'-P-C4' energy: -74.302 flat angles P-C4'-P energy: -59.845 tors. eta vs tors. theta energy: -98.271 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1290.151623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.151623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.497700 (E_RNA) where: Base-Base interactions energy: -943.817 where: short stacking energy: -370.919 Base-Backbone interact. energy: 1.268 local terms energy: -348.948789 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -69.542 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -58.048 tors. eta vs tors. theta energy: -95.645 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1233.652772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.652772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.023636 (E_RNA) where: Base-Base interactions energy: -891.731 where: short stacking energy: -354.823 Base-Backbone interact. energy: -0.821 local terms energy: -344.471457 where: bonds (distance) C4'-P energy: -74.208 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -99.638 Dist. restrs. and SS energy: 3.371 (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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1148.154445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.154445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.889622 (E_RNA) where: Base-Base interactions energy: -839.061 where: short stacking energy: -333.943 Base-Backbone interact. energy: 5.814 local terms energy: -326.642680 where: bonds (distance) C4'-P energy: -70.027 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -80.119 Dist. restrs. and SS energy: 11.735 (S_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: 351 Temperature: 0.900000 Total energy: -1597.558615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.558615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.804938 (E_RNA) where: Base-Base interactions energy: -1158.402 where: short stacking energy: -459.908 Base-Backbone interact. energy: 0.574 local terms energy: -440.977397 where: bonds (distance) C4'-P energy: -82.669 bonds (distance) P-C4' energy: -77.302 flat angles C4'-P-C4' energy: -94.253 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -134.109 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1548.446247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.446247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.325892 (E_RNA) where: Base-Base interactions energy: -1122.566 where: short stacking energy: -454.763 Base-Backbone interact. energy: -1.271 local terms energy: -427.488408 where: bonds (distance) C4'-P energy: -74.091 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -92.510 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -127.972 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1496.631896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.631896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.032523 (E_RNA) where: Base-Base interactions energy: -1083.089 where: short stacking energy: -442.847 Base-Backbone interact. energy: 0.491 local terms energy: -414.434633 where: bonds (distance) C4'-P energy: -70.570 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -94.609 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -125.058 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1493.650880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.650880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.021888 (E_RNA) where: Base-Base interactions energy: -1072.897 where: short stacking energy: -414.596 Base-Backbone interact. energy: -1.282 local terms energy: -423.842778 where: bonds (distance) C4'-P energy: -75.596 bonds (distance) P-C4' energy: -81.141 flat angles C4'-P-C4' energy: -81.385 flat angles P-C4'-P energy: -60.891 tors. eta vs tors. theta energy: -124.829 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1351.105389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.105389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.137786 (E_RNA) where: Base-Base interactions energy: -968.968 where: short stacking energy: -400.533 Base-Backbone interact. energy: 0.835 local terms energy: -390.005464 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -83.960 flat angles C4'-P-C4' energy: -89.451 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -110.677 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1390.854963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.854963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.816376 (E_RNA) where: Base-Base interactions energy: -997.549 where: short stacking energy: -380.697 Base-Backbone interact. energy: -1.293 local terms energy: -392.974589 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -76.327 flat angles C4'-P-C4' energy: -90.043 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -104.590 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1321.440552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.440552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.459555 (E_RNA) where: Base-Base interactions energy: -945.260 where: short stacking energy: -379.944 Base-Backbone interact. energy: 0.912 local terms energy: -380.111499 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -81.871 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -106.642 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1273.824420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.824420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.273719 (E_RNA) where: Base-Base interactions energy: -938.066 where: short stacking energy: -357.211 Base-Backbone interact. energy: 0.577 local terms energy: -337.784687 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -53.361 tors. eta vs tors. theta energy: -94.857 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1239.343898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.343898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.182646 (E_RNA) where: Base-Base interactions energy: -899.691 where: short stacking energy: -348.415 Base-Backbone interact. energy: 3.848 local terms energy: -347.339812 where: bonds (distance) C4'-P energy: -64.238 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -83.016 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -93.209 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1153.462158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.462158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.308892 (E_RNA) where: Base-Base interactions energy: -823.456 where: short stacking energy: -318.247 Base-Backbone interact. energy: 0.705 local terms energy: -338.557461 where: bonds (distance) C4'-P energy: -61.997 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -71.871 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -86.892 Dist. restrs. and SS energy: 7.847 (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: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1589.475768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.475768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.348783 (E_RNA) where: Base-Base interactions energy: -1138.636 where: short stacking energy: -453.154 Base-Backbone interact. energy: -0.933 local terms energy: -452.780191 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -86.795 flat angles C4'-P-C4' energy: -87.578 flat angles P-C4'-P energy: -69.126 tors. eta vs tors. theta energy: -133.021 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1535.713255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.713255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.146220 (E_RNA) where: Base-Base interactions energy: -1097.067 where: short stacking energy: -435.936 Base-Backbone interact. energy: -0.765 local terms energy: -444.313962 where: bonds (distance) C4'-P energy: -76.812 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -97.653 flat angles P-C4'-P energy: -64.467 tors. eta vs tors. theta energy: -125.186 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1489.466533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.466533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.247852 (E_RNA) where: Base-Base interactions energy: -1058.938 where: short stacking energy: -442.409 Base-Backbone interact. energy: -3.112 local terms energy: -429.197561 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -89.522 flat angles C4'-P-C4' energy: -92.883 flat angles P-C4'-P energy: -65.813 tors. eta vs tors. theta energy: -119.274 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1455.962812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.962812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.877662 (E_RNA) where: Base-Base interactions energy: -1034.623 where: short stacking energy: -412.700 Base-Backbone interact. energy: -1.186 local terms energy: -422.068654 where: bonds (distance) C4'-P energy: -78.319 bonds (distance) P-C4' energy: -81.592 flat angles C4'-P-C4' energy: -89.640 flat angles P-C4'-P energy: -53.461 tors. eta vs tors. theta energy: -119.057 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1352.453342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.453342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.405869 (E_RNA) where: Base-Base interactions energy: -954.801 where: short stacking energy: -385.352 Base-Backbone interact. energy: -1.206 local terms energy: -404.398849 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -80.074 flat angles C4'-P-C4' energy: -91.115 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -106.569 Dist. restrs. and SS energy: 7.953 (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: 352 Temperature: 1.150000 Total energy: -1341.654282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.654282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.576841 (E_RNA) where: Base-Base interactions energy: -963.253 where: short stacking energy: -389.428 Base-Backbone interact. energy: -3.582 local terms energy: -377.742096 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -85.497 flat angles P-C4'-P energy: -58.595 tors. eta vs tors. theta energy: -95.322 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1302.416236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.416236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.064138 (E_RNA) where: Base-Base interactions energy: -946.495 where: short stacking energy: -378.608 Base-Backbone interact. energy: 2.084 local terms energy: -360.652391 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -70.925 tors. eta vs tors. theta energy: -105.366 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1297.361512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.361512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.702419 (E_RNA) where: Base-Base interactions energy: -955.114 where: short stacking energy: -379.701 Base-Backbone interact. energy: -1.155 local terms energy: -343.433857 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -99.498 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: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1233.018121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.018121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.584666 (E_RNA) where: Base-Base interactions energy: -895.012 where: short stacking energy: -364.298 Base-Backbone interact. energy: -1.180 local terms energy: -340.392714 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -85.302 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -99.314 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1151.452864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.452864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.086800 (E_RNA) where: Base-Base interactions energy: -832.017 where: short stacking energy: -326.086 Base-Backbone interact. energy: -1.032 local terms energy: -330.037682 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -71.819 flat angles C4'-P-C4' energy: -72.469 flat angles P-C4'-P energy: -48.256 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: 11.634 (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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1596.518295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.518295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.546548 (E_RNA) where: Base-Base interactions energy: -1167.722 where: short stacking energy: -454.965 Base-Backbone interact. energy: -1.343 local terms energy: -430.481194 where: bonds (distance) C4'-P energy: -85.546 bonds (distance) P-C4' energy: -65.687 flat angles C4'-P-C4' energy: -90.608 flat angles P-C4'-P energy: -55.477 tors. eta vs tors. theta energy: -133.163 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1543.526706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.526706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.294282 (E_RNA) where: Base-Base interactions energy: -1102.486 where: short stacking energy: -446.618 Base-Backbone interact. energy: -1.294 local terms energy: -441.514042 where: bonds (distance) C4'-P energy: -75.105 bonds (distance) P-C4' energy: -83.101 flat angles C4'-P-C4' energy: -93.431 flat angles P-C4'-P energy: -68.574 tors. eta vs tors. theta energy: -121.303 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1488.892902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.892902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.606099 (E_RNA) where: Base-Base interactions energy: -1068.043 where: short stacking energy: -428.086 Base-Backbone interact. energy: -1.522 local terms energy: -420.040549 where: bonds (distance) C4'-P energy: -81.132 bonds (distance) P-C4' energy: -75.846 flat angles C4'-P-C4' energy: -83.906 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -121.138 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: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1433.705193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.705193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.982992 (E_RNA) where: Base-Base interactions energy: -1029.364 where: short stacking energy: -401.577 Base-Backbone interact. energy: -1.368 local terms energy: -414.251231 where: bonds (distance) C4'-P energy: -77.371 bonds (distance) P-C4' energy: -88.415 flat angles C4'-P-C4' energy: -86.224 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -111.272 Dist. restrs. and SS energy: 11.278 (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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1459.130778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.130778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.803428 (E_RNA) where: Base-Base interactions energy: -1060.795 where: short stacking energy: -424.315 Base-Backbone interact. energy: 3.558 local terms energy: -405.565963 where: bonds (distance) C4'-P energy: -64.506 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -83.387 flat angles P-C4'-P energy: -58.344 tors. eta vs tors. theta energy: -126.977 Dist. restrs. and SS energy: 3.673 (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: 353 Temperature: 1.150000 Total energy: -1361.684486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.153776 (E_RNA) where: Base-Base interactions energy: -974.556 where: short stacking energy: -382.518 Base-Backbone interact. energy: 0.255 local terms energy: -388.852954 where: bonds (distance) C4'-P energy: -81.604 bonds (distance) P-C4' energy: -79.266 flat angles C4'-P-C4' energy: -77.158 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -98.650 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1316.373108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.373108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.685370 (E_RNA) where: Base-Base interactions energy: -924.340 where: short stacking energy: -363.063 Base-Backbone interact. energy: 0.780 local terms energy: -395.124726 where: bonds (distance) C4'-P energy: -73.311 bonds (distance) P-C4' energy: -82.075 flat angles C4'-P-C4' energy: -80.232 flat angles P-C4'-P energy: -56.614 tors. eta vs tors. theta energy: -102.893 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1284.371643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.371643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.863501 (E_RNA) where: Base-Base interactions energy: -915.635 where: short stacking energy: -361.079 Base-Backbone interact. energy: -1.307 local terms energy: -368.921638 where: bonds (distance) C4'-P energy: -67.849 bonds (distance) P-C4' energy: -70.043 flat angles C4'-P-C4' energy: -78.759 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -101.617 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: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1298.490218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.490218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.687929 (E_RNA) where: Base-Base interactions energy: -929.894 where: short stacking energy: -355.889 Base-Backbone interact. energy: -1.448 local terms energy: -369.346015 where: bonds (distance) C4'-P energy: -74.833 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -82.025 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -106.081 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1183.234930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.234930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.742247 (E_RNA) where: Base-Base interactions energy: -855.077 where: short stacking energy: -321.805 Base-Backbone interact. energy: -1.134 local terms energy: -334.531087 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -68.885 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -84.575 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1588.733426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.733426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.980460 (E_RNA) where: Base-Base interactions energy: -1140.610 where: short stacking energy: -464.479 Base-Backbone interact. energy: 1.626 local terms energy: -452.997024 where: bonds (distance) C4'-P energy: -75.989 bonds (distance) P-C4' energy: -83.207 flat angles C4'-P-C4' energy: -99.937 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -128.626 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1543.210284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.210284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.903767 (E_RNA) where: Base-Base interactions energy: -1093.341 where: short stacking energy: -427.100 Base-Backbone interact. energy: -2.509 local terms energy: -449.054009 where: bonds (distance) C4'-P energy: -79.043 bonds (distance) P-C4' energy: -84.894 flat angles C4'-P-C4' energy: -92.135 flat angles P-C4'-P energy: -63.576 tors. eta vs tors. theta energy: -129.407 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1486.774062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.774062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.727131 (E_RNA) where: Base-Base interactions energy: -1065.867 where: short stacking energy: -432.693 Base-Backbone interact. energy: -1.975 local terms energy: -419.884688 where: bonds (distance) C4'-P energy: -67.119 bonds (distance) P-C4' energy: -78.340 flat angles C4'-P-C4' energy: -89.361 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -121.776 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1446.730379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.730379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.025219 (E_RNA) where: Base-Base interactions energy: -1043.493 where: short stacking energy: -425.600 Base-Backbone interact. energy: 0.530 local terms energy: -405.061841 where: bonds (distance) C4'-P energy: -69.414 bonds (distance) P-C4' energy: -74.189 flat angles C4'-P-C4' energy: -89.055 flat angles P-C4'-P energy: -55.288 tors. eta vs tors. theta energy: -117.115 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1460.441060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.441060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.669093 (E_RNA) where: Base-Base interactions energy: -1031.845 where: short stacking energy: -412.398 Base-Backbone interact. energy: -0.953 local terms energy: -431.871064 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -92.837 flat angles P-C4'-P energy: -57.543 tors. eta vs tors. theta energy: -126.939 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1332.558675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.558675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.653393 (E_RNA) where: Base-Base interactions energy: -952.678 where: short stacking energy: -368.831 Base-Backbone interact. energy: -1.630 local terms energy: -379.344672 where: bonds (distance) C4'-P energy: -67.253 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -89.750 flat angles P-C4'-P energy: -60.681 tors. eta vs tors. theta energy: -105.148 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1337.047278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.047278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.767548 (E_RNA) where: Base-Base interactions energy: -952.019 where: short stacking energy: -362.851 Base-Backbone interact. energy: -1.379 local terms energy: -384.369754 where: bonds (distance) C4'-P energy: -70.129 bonds (distance) P-C4' energy: -75.573 flat angles C4'-P-C4' energy: -82.199 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -97.323 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1284.328686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.328686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.812724 (E_RNA) where: Base-Base interactions energy: -953.270 where: short stacking energy: -371.995 Base-Backbone interact. energy: -0.237 local terms energy: -332.305946 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -56.955 tors. eta vs tors. theta energy: -97.450 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1330.373706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.373706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.502888 (E_RNA) where: Base-Base interactions energy: -960.497 where: short stacking energy: -378.247 Base-Backbone interact. energy: -1.219 local terms energy: -370.786693 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -79.857 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -100.645 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1201.367388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.367388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.284911 (E_RNA) where: Base-Base interactions energy: -863.271 where: short stacking energy: -328.829 Base-Backbone interact. energy: -0.949 local terms energy: -342.064961 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -89.025 Dist. restrs. and SS energy: 4.918 (S_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: 355 Temperature: 0.900000 Total energy: -1580.704026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.704026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.878997 (E_RNA) where: Base-Base interactions energy: -1123.751 where: short stacking energy: -444.794 Base-Backbone interact. energy: -2.026 local terms energy: -458.102262 where: bonds (distance) C4'-P energy: -86.606 bonds (distance) P-C4' energy: -88.497 flat angles C4'-P-C4' energy: -91.639 flat angles P-C4'-P energy: -67.124 tors. eta vs tors. theta energy: -124.235 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1539.059071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.059071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.991986 (E_RNA) where: Base-Base interactions energy: -1113.677 where: short stacking energy: -425.887 Base-Backbone interact. energy: -2.427 local terms energy: -424.887474 where: bonds (distance) C4'-P energy: -75.504 bonds (distance) P-C4' energy: -76.745 flat angles C4'-P-C4' energy: -95.253 flat angles P-C4'-P energy: -61.466 tors. eta vs tors. theta energy: -115.920 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1495.194269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.194269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.143589 (E_RNA) where: Base-Base interactions energy: -1083.816 where: short stacking energy: -444.163 Base-Backbone interact. energy: -3.792 local terms energy: -408.535293 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -83.829 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -128.110 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1445.293544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.293544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.295759 (E_RNA) where: Base-Base interactions energy: -1031.982 where: short stacking energy: -418.160 Base-Backbone interact. energy: -1.286 local terms energy: -418.027754 where: bonds (distance) C4'-P energy: -78.044 bonds (distance) P-C4' energy: -89.145 flat angles C4'-P-C4' energy: -88.022 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -111.142 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1418.084540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.084540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.680882 (E_RNA) where: Base-Base interactions energy: -1037.481 where: short stacking energy: -408.502 Base-Backbone interact. energy: -2.485 local terms energy: -382.715092 where: bonds (distance) C4'-P energy: -73.553 bonds (distance) P-C4' energy: -73.108 flat angles C4'-P-C4' energy: -82.529 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -110.554 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1390.641759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.641759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.360652 (E_RNA) where: Base-Base interactions energy: -996.250 where: short stacking energy: -392.490 Base-Backbone interact. energy: -0.572 local terms energy: -395.538667 where: bonds (distance) C4'-P energy: -68.075 bonds (distance) P-C4' energy: -78.424 flat angles C4'-P-C4' energy: -81.224 flat angles P-C4'-P energy: -57.359 tors. eta vs tors. theta energy: -110.456 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1330.875144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.875144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.869008 (E_RNA) where: Base-Base interactions energy: -957.629 where: short stacking energy: -374.168 Base-Backbone interact. energy: -0.985 local terms energy: -373.255130 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -69.163 flat angles C4'-P-C4' energy: -83.804 flat angles P-C4'-P energy: -54.852 tors. eta vs tors. theta energy: -101.214 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1312.523995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.523995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.796448 (E_RNA) where: Base-Base interactions energy: -960.965 where: short stacking energy: -373.087 Base-Backbone interact. energy: 1.613 local terms energy: -354.444136 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -92.538 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1248.024704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.024704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.265675 (E_RNA) where: Base-Base interactions energy: -900.213 where: short stacking energy: -367.802 Base-Backbone interact. energy: -0.844 local terms energy: -349.344416 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -68.945 flat angles C4'-P-C4' energy: -80.405 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -101.355 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1228.418910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.418910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.781218 (E_RNA) where: Base-Base interactions energy: -899.615 where: short stacking energy: -331.126 Base-Backbone interact. energy: 1.719 local terms energy: -336.885293 where: bonds (distance) C4'-P energy: -66.798 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -83.230 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -84.014 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1575.885978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.885978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.919766 (E_RNA) where: Base-Base interactions energy: -1120.268 where: short stacking energy: -435.322 Base-Backbone interact. energy: -2.238 local terms energy: -455.414231 where: bonds (distance) C4'-P energy: -81.930 bonds (distance) P-C4' energy: -84.767 flat angles C4'-P-C4' energy: -96.283 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -130.540 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1561.755139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.755139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.753407 (E_RNA) where: Base-Base interactions energy: -1116.461 where: short stacking energy: -434.034 Base-Backbone interact. energy: -1.002 local terms energy: -448.290650 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -82.298 flat angles C4'-P-C4' energy: -89.169 flat angles P-C4'-P energy: -68.931 tors. eta vs tors. theta energy: -126.513 Dist. restrs. and SS energy: 3.998 (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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1490.013186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.013186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.433491 (E_RNA) where: Base-Base interactions energy: -1069.697 where: short stacking energy: -443.879 Base-Backbone interact. energy: -1.464 local terms energy: -420.272433 where: bonds (distance) C4'-P energy: -70.626 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -91.102 flat angles P-C4'-P energy: -62.855 tors. eta vs tors. theta energy: -125.493 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: 356 Temperature: 1.050000 Total energy: -1456.360260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.360260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.356835 (E_RNA) where: Base-Base interactions energy: -1046.719 where: short stacking energy: -410.771 Base-Backbone interact. energy: -1.131 local terms energy: -410.506777 where: bonds (distance) C4'-P energy: -74.901 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -89.743 flat angles P-C4'-P energy: -63.036 tors. eta vs tors. theta energy: -116.403 Dist. restrs. and SS energy: 1.997 (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: 356 Temperature: 1.100000 Total energy: -1399.088572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.088572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.174820 (E_RNA) where: Base-Base interactions energy: -1027.188 where: short stacking energy: -391.981 Base-Backbone interact. energy: -1.957 local terms energy: -371.029567 where: bonds (distance) C4'-P energy: -65.326 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -85.152 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -103.104 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: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1336.084141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.084141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.673208 (E_RNA) where: Base-Base interactions energy: -955.492 where: short stacking energy: -369.584 Base-Backbone interact. energy: -1.289 local terms energy: -381.892470 where: bonds (distance) C4'-P energy: -76.560 bonds (distance) P-C4' energy: -75.468 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -92.318 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1320.351277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.351277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.372968 (E_RNA) where: Base-Base interactions energy: -958.391 where: short stacking energy: -386.132 Base-Backbone interact. energy: 0.118 local terms energy: -363.100565 where: bonds (distance) C4'-P energy: -66.868 bonds (distance) P-C4' energy: -72.313 flat angles C4'-P-C4' energy: -72.925 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -102.853 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1302.928952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.928952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.593496 (E_RNA) where: Base-Base interactions energy: -932.870 where: short stacking energy: -374.098 Base-Backbone interact. energy: -1.869 local terms energy: -370.854217 where: bonds (distance) C4'-P energy: -72.379 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -75.131 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -102.936 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1221.808181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.808181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.758810 (E_RNA) where: Base-Base interactions energy: -894.037 where: short stacking energy: -350.082 Base-Backbone interact. energy: -0.963 local terms energy: -331.758824 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -55.046 tors. eta vs tors. theta energy: -84.178 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1221.255396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.255396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.253063 (E_RNA) where: Base-Base interactions energy: -871.338 where: short stacking energy: -328.524 Base-Backbone interact. energy: -0.773 local terms energy: -351.142302 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -68.638 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -94.818 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1573.754063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.754063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.727346 (E_RNA) where: Base-Base interactions energy: -1131.223 where: short stacking energy: -440.929 Base-Backbone interact. energy: -2.409 local terms energy: -443.095664 where: bonds (distance) C4'-P energy: -81.865 bonds (distance) P-C4' energy: -82.465 flat angles C4'-P-C4' energy: -84.948 flat angles P-C4'-P energy: -70.651 tors. eta vs tors. theta energy: -123.167 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1574.107012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.107012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.269997 (E_RNA) where: Base-Base interactions energy: -1124.835 where: short stacking energy: -450.001 Base-Backbone interact. energy: -1.697 local terms energy: -449.738905 where: bonds (distance) C4'-P energy: -74.894 bonds (distance) P-C4' energy: -90.568 flat angles C4'-P-C4' energy: -100.180 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -129.234 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1504.087949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.087949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.291061 (E_RNA) where: Base-Base interactions energy: -1054.888 where: short stacking energy: -433.417 Base-Backbone interact. energy: -1.284 local terms energy: -449.118680 where: bonds (distance) C4'-P energy: -82.603 bonds (distance) P-C4' energy: -85.841 flat angles C4'-P-C4' energy: -88.587 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -124.261 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: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1467.345387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.345387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.007959 (E_RNA) where: Base-Base interactions energy: -1078.564 where: short stacking energy: -430.278 Base-Backbone interact. energy: 1.198 local terms energy: -394.641666 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -87.764 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -112.915 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1422.936485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.936485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.884641 (E_RNA) where: Base-Base interactions energy: -1025.638 where: short stacking energy: -396.243 Base-Backbone interact. energy: 1.035 local terms energy: -400.281158 where: bonds (distance) C4'-P energy: -84.021 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -86.155 flat angles P-C4'-P energy: -55.785 tors. eta vs tors. theta energy: -104.465 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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1349.491403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.491403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.126864 (E_RNA) where: Base-Base interactions energy: -948.124 where: short stacking energy: -380.979 Base-Backbone interact. energy: -0.826 local terms energy: -403.176181 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -79.887 flat angles C4'-P-C4' energy: -94.689 flat angles P-C4'-P energy: -67.350 tors. eta vs tors. theta energy: -103.998 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1283.095504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.095504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.455130 (E_RNA) where: Base-Base interactions energy: -927.645 where: short stacking energy: -359.165 Base-Backbone interact. energy: -1.676 local terms energy: -356.134505 where: bonds (distance) C4'-P energy: -74.559 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -92.074 Dist. restrs. and SS energy: 2.360 (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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1275.408015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.408015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.680347 (E_RNA) where: Base-Base interactions energy: -923.857 where: short stacking energy: -368.438 Base-Backbone interact. energy: 0.002 local terms energy: -355.825953 where: bonds (distance) C4'-P energy: -62.063 bonds (distance) P-C4' energy: -62.582 flat angles C4'-P-C4' energy: -81.390 flat angles P-C4'-P energy: -49.927 tors. eta vs tors. theta energy: -99.864 Dist. restrs. and SS energy: 4.272 (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: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1240.705445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.705445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.274661 (E_RNA) where: Base-Base interactions energy: -895.520 where: short stacking energy: -353.364 Base-Backbone interact. energy: -0.648 local terms energy: -350.106541 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -81.952 flat angles P-C4'-P energy: -61.234 tors. eta vs tors. theta energy: -91.046 Dist. restrs. and SS energy: 5.569 (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: 357 Temperature: 1.350000 Total energy: -1228.798864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.798864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.052214 (E_RNA) where: Base-Base interactions energy: -899.984 where: short stacking energy: -348.990 Base-Backbone interact. energy: -0.568 local terms energy: -333.500574 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -52.575 tors. eta vs tors. theta energy: -92.441 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: 358 Temperature: 0.900000 Total energy: -1599.696936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.696936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.198885 (E_RNA) where: Base-Base interactions energy: -1146.121 where: short stacking energy: -450.650 Base-Backbone interact. energy: -1.104 local terms energy: -452.973839 where: bonds (distance) C4'-P energy: -81.084 bonds (distance) P-C4' energy: -90.666 flat angles C4'-P-C4' energy: -90.510 flat angles P-C4'-P energy: -64.058 tors. eta vs tors. theta energy: -126.656 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1557.529248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.529248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.353922 (E_RNA) where: Base-Base interactions energy: -1110.372 where: short stacking energy: -453.157 Base-Backbone interact. energy: 0.051 local terms energy: -449.033115 where: bonds (distance) C4'-P energy: -84.867 bonds (distance) P-C4' energy: -86.990 flat angles C4'-P-C4' energy: -90.315 flat angles P-C4'-P energy: -61.928 tors. eta vs tors. theta energy: -124.933 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1503.368022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.368022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.490495 (E_RNA) where: Base-Base interactions energy: -1071.200 where: short stacking energy: -418.881 Base-Backbone interact. energy: -1.554 local terms energy: -435.737009 where: bonds (distance) C4'-P energy: -82.219 bonds (distance) P-C4' energy: -78.678 flat angles C4'-P-C4' energy: -90.899 flat angles P-C4'-P energy: -63.202 tors. eta vs tors. theta energy: -120.738 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: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1496.250427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.250427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.334201 (E_RNA) where: Base-Base interactions energy: -1079.481 where: short stacking energy: -431.953 Base-Backbone interact. energy: -0.396 local terms energy: -417.456808 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -97.192 flat angles P-C4'-P energy: -67.339 tors. eta vs tors. theta energy: -119.809 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1381.264729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.264729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.945638 (E_RNA) where: Base-Base interactions energy: -986.255 where: short stacking energy: -393.868 Base-Backbone interact. energy: -1.710 local terms energy: -395.981021 where: bonds (distance) C4'-P energy: -75.392 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -87.502 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -111.461 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1373.405661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.405661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.699486 (E_RNA) where: Base-Base interactions energy: -983.610 where: short stacking energy: -390.513 Base-Backbone interact. energy: -2.070 local terms energy: -388.018844 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -81.601 flat angles C4'-P-C4' energy: -83.653 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -110.117 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1319.963383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.963383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.153926 (E_RNA) where: Base-Base interactions energy: -953.257 where: short stacking energy: -373.177 Base-Backbone interact. energy: 0.180 local terms energy: -368.076891 where: bonds (distance) C4'-P energy: -65.872 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -84.104 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -97.952 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1304.967978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.967978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.637453 (E_RNA) where: Base-Base interactions energy: -929.949 where: short stacking energy: -364.939 Base-Backbone interact. energy: 1.564 local terms energy: -377.252468 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -83.798 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -104.854 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1252.242220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.242220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.837043 (E_RNA) where: Base-Base interactions energy: -894.977 where: short stacking energy: -356.227 Base-Backbone interact. energy: -0.668 local terms energy: -358.192593 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -72.680 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -53.280 tors. eta vs tors. theta energy: -96.959 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1188.063196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.063196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.911864 (E_RNA) where: Base-Base interactions energy: -869.144 where: short stacking energy: -336.178 Base-Backbone interact. energy: -0.978 local terms energy: -319.789694 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -77.380 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1584.734787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.734787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.565805 (E_RNA) where: Base-Base interactions energy: -1130.892 where: short stacking energy: -442.294 Base-Backbone interact. energy: -2.599 local terms energy: -452.075032 where: bonds (distance) C4'-P energy: -93.667 bonds (distance) P-C4' energy: -79.255 flat angles C4'-P-C4' energy: -92.461 flat angles P-C4'-P energy: -55.794 tors. eta vs tors. theta energy: -130.899 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1543.141100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.141100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.094967 (E_RNA) where: Base-Base interactions energy: -1103.764 where: short stacking energy: -428.595 Base-Backbone interact. energy: -1.563 local terms energy: -440.768175 where: bonds (distance) C4'-P energy: -78.931 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -119.521 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1498.156894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.156894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.573801 (E_RNA) where: Base-Base interactions energy: -1073.790 where: short stacking energy: -426.863 Base-Backbone interact. energy: -0.812 local terms energy: -427.971680 where: bonds (distance) C4'-P energy: -72.445 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -96.459 flat angles P-C4'-P energy: -61.654 tors. eta vs tors. theta energy: -118.085 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1516.587179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.587179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.328927 (E_RNA) where: Base-Base interactions energy: -1066.025 where: short stacking energy: -411.072 Base-Backbone interact. energy: -1.684 local terms energy: -449.619742 where: bonds (distance) C4'-P energy: -86.357 bonds (distance) P-C4' energy: -90.947 flat angles C4'-P-C4' energy: -89.622 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -119.569 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1389.809821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.809821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.467438 (E_RNA) where: Base-Base interactions energy: -990.147 where: short stacking energy: -395.340 Base-Backbone interact. energy: -1.365 local terms energy: -400.955007 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -84.911 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -115.147 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1374.641602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.641602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.105062 (E_RNA) where: Base-Base interactions energy: -982.506 where: short stacking energy: -387.732 Base-Backbone interact. energy: -0.065 local terms energy: -394.533986 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -75.428 flat angles C4'-P-C4' energy: -86.403 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -117.311 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1334.723842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.723842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.799787 (E_RNA) where: Base-Base interactions energy: -956.921 where: short stacking energy: -390.170 Base-Backbone interact. energy: -0.970 local terms energy: -377.908244 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -76.407 flat angles P-C4'-P energy: -55.535 tors. eta vs tors. theta energy: -119.230 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1261.814275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.814275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.513315 (E_RNA) where: Base-Base interactions energy: -906.580 where: short stacking energy: -368.749 Base-Backbone interact. energy: -2.262 local terms energy: -365.406663 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -72.053 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -95.380 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1249.132611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.132611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.499221 (E_RNA) where: Base-Base interactions energy: -921.744 where: short stacking energy: -368.691 Base-Backbone interact. energy: -3.387 local terms energy: -327.367787 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -104.636 Dist. restrs. and SS energy: 3.367 (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: 359 Temperature: 1.350000 Total energy: -1196.762407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.762407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.055654 (E_RNA) where: Base-Base interactions energy: -879.222 where: short stacking energy: -344.180 Base-Backbone interact. energy: 3.701 local terms energy: -328.534332 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -56.498 tors. eta vs tors. theta energy: -93.187 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1587.898364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.898364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.497683 (E_RNA) where: Base-Base interactions energy: -1145.957 where: short stacking energy: -441.644 Base-Backbone interact. energy: -2.177 local terms energy: -441.364252 where: bonds (distance) C4'-P energy: -75.333 bonds (distance) P-C4' energy: -85.556 flat angles C4'-P-C4' energy: -88.003 flat angles P-C4'-P energy: -64.334 tors. eta vs tors. theta energy: -128.138 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1545.118660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.118660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.068689 (E_RNA) where: Base-Base interactions energy: -1108.981 where: short stacking energy: -438.426 Base-Backbone interact. energy: -1.359 local terms energy: -438.728672 where: bonds (distance) C4'-P energy: -85.268 bonds (distance) P-C4' energy: -84.095 flat angles C4'-P-C4' energy: -90.819 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -128.413 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1511.145599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.145599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.004780 (E_RNA) where: Base-Base interactions energy: -1086.699 where: short stacking energy: -464.307 Base-Backbone interact. energy: -1.668 local terms energy: -427.637347 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -82.310 flat angles C4'-P-C4' energy: -93.648 flat angles P-C4'-P energy: -62.831 tors. eta vs tors. theta energy: -125.364 Dist. restrs. and SS energy: 4.859 (S_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: 360 Temperature: 1.050000 Total energy: -1474.003428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.003428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.826103 (E_RNA) where: Base-Base interactions energy: -1048.600 where: short stacking energy: -425.133 Base-Backbone interact. energy: -1.797 local terms energy: -426.429353 where: bonds (distance) C4'-P energy: -72.517 bonds (distance) P-C4' energy: -89.510 flat angles C4'-P-C4' energy: -88.611 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -120.403 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1445.315759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.315759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.294446 (E_RNA) where: Base-Base interactions energy: -1045.860 where: short stacking energy: -403.923 Base-Backbone interact. energy: -2.246 local terms energy: -398.188424 where: bonds (distance) C4'-P energy: -74.140 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -87.972 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -115.249 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1389.073103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.073103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.721053 (E_RNA) where: Base-Base interactions energy: -996.492 where: short stacking energy: -416.774 Base-Backbone interact. energy: 4.050 local terms energy: -399.278862 where: bonds (distance) C4'-P energy: -74.167 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -86.920 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -113.921 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1293.513482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.513482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.102800 (E_RNA) where: Base-Base interactions energy: -923.392 where: short stacking energy: -372.884 Base-Backbone interact. energy: -1.031 local terms energy: -370.679755 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -66.931 flat angles C4'-P-C4' energy: -92.277 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -93.900 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1262.971966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.971966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.120940 (E_RNA) where: Base-Base interactions energy: -902.172 where: short stacking energy: -358.689 Base-Backbone interact. energy: 4.711 local terms energy: -371.659602 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -96.650 Dist. restrs. and SS energy: 6.149 (S_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: 360 Temperature: 1.300000 Total energy: -1230.551940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.551940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.720606 (E_RNA) where: Base-Base interactions energy: -884.520 where: short stacking energy: -332.421 Base-Backbone interact. energy: -2.168 local terms energy: -351.032527 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -96.077 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1272.146126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.146126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.382082 (E_RNA) where: Base-Base interactions energy: -907.594 where: short stacking energy: -355.571 Base-Backbone interact. energy: -2.692 local terms energy: -363.096622 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -79.025 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -101.677 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1614.755805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.755805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.752345 (E_RNA) where: Base-Base interactions energy: -1178.626 where: short stacking energy: -458.952 Base-Backbone interact. energy: -0.293 local terms energy: -437.833696 where: bonds (distance) C4'-P energy: -73.561 bonds (distance) P-C4' energy: -75.931 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -56.597 tors. eta vs tors. theta energy: -134.510 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. 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: -1562.889061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.889061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.602342 (E_RNA) where: Base-Base interactions energy: -1121.907 where: short stacking energy: -456.903 Base-Backbone interact. energy: -1.858 local terms energy: -441.838140 where: bonds (distance) C4'-P energy: -81.078 bonds (distance) P-C4' energy: -76.676 flat angles C4'-P-C4' energy: -95.499 flat angles P-C4'-P energy: -58.015 tors. eta vs tors. theta energy: -130.570 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1536.893022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.893022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.192655 (E_RNA) where: Base-Base interactions energy: -1130.323 where: short stacking energy: -456.703 Base-Backbone interact. energy: -1.524 local terms energy: -408.345765 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -80.369 flat angles C4'-P-C4' energy: -85.199 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -123.506 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1509.738951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.738951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.187428 (E_RNA) where: Base-Base interactions energy: -1067.014 where: short stacking energy: -417.162 Base-Backbone interact. energy: -0.861 local terms energy: -443.312366 where: bonds (distance) C4'-P energy: -91.508 bonds (distance) P-C4' energy: -73.503 flat angles C4'-P-C4' energy: -90.768 flat angles P-C4'-P energy: -64.806 tors. eta vs tors. theta energy: -122.727 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1413.705432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.705432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.667777 (E_RNA) where: Base-Base interactions energy: -1015.415 where: short stacking energy: -415.708 Base-Backbone interact. energy: -1.084 local terms energy: -398.168670 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -84.542 flat angles C4'-P-C4' energy: -90.704 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -115.096 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1346.606538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.606538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.266388 (E_RNA) where: Base-Base interactions energy: -961.568 where: short stacking energy: -369.525 Base-Backbone interact. energy: 0.840 local terms energy: -387.538447 where: bonds (distance) C4'-P energy: -68.070 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -79.042 flat angles P-C4'-P energy: -59.814 tors. eta vs tors. theta energy: -114.281 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1283.701407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.701407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.347267 (E_RNA) where: Base-Base interactions energy: -915.634 where: short stacking energy: -374.065 Base-Backbone interact. energy: -0.675 local terms energy: -377.037981 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -88.099 flat angles P-C4'-P energy: -59.366 tors. eta vs tors. theta energy: -100.865 Dist. restrs. and SS energy: 9.646 (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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1261.692242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.692242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.822961 (E_RNA) where: Base-Base interactions energy: -928.192 where: short stacking energy: -360.945 Base-Backbone interact. energy: 0.634 local terms energy: -335.264865 where: bonds (distance) C4'-P energy: -59.210 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -84.980 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1244.542432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.542432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.090586 (E_RNA) where: Base-Base interactions energy: -903.521 where: short stacking energy: -352.899 Base-Backbone interact. energy: 2.178 local terms energy: -345.747069 where: bonds (distance) C4'-P energy: -73.518 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -88.240 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1230.073472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.073472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.406631 (E_RNA) where: Base-Base interactions energy: -883.523 where: short stacking energy: -357.316 Base-Backbone interact. energy: -1.430 local terms energy: -348.453747 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -72.053 flat angles C4'-P-C4' energy: -73.214 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -91.396 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1603.169315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.169315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.169759 (E_RNA) where: Base-Base interactions energy: -1140.569 where: short stacking energy: -456.871 Base-Backbone interact. energy: -3.135 local terms energy: -461.465560 where: bonds (distance) C4'-P energy: -75.972 bonds (distance) P-C4' energy: -83.040 flat angles C4'-P-C4' energy: -101.286 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -135.278 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1539.061788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.061788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.351661 (E_RNA) where: Base-Base interactions energy: -1107.152 where: short stacking energy: -447.974 Base-Backbone interact. energy: -1.201 local terms energy: -432.998992 where: bonds (distance) C4'-P energy: -78.649 bonds (distance) P-C4' energy: -80.623 flat angles C4'-P-C4' energy: -84.312 flat angles P-C4'-P energy: -64.278 tors. eta vs tors. theta energy: -125.138 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: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1549.073012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.073012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.096550 (E_RNA) where: Base-Base interactions energy: -1094.271 where: short stacking energy: -411.421 Base-Backbone interact. energy: -0.369 local terms energy: -457.456807 where: bonds (distance) C4'-P energy: -88.079 bonds (distance) P-C4' energy: -87.972 flat angles C4'-P-C4' energy: -87.458 flat angles P-C4'-P energy: -64.051 tors. eta vs tors. theta energy: -129.897 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1486.888210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.888210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.946996 (E_RNA) where: Base-Base interactions energy: -1068.161 where: short stacking energy: -428.091 Base-Backbone interact. energy: -0.262 local terms energy: -421.524322 where: bonds (distance) C4'-P energy: -79.215 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -81.935 flat angles P-C4'-P energy: -59.493 tors. eta vs tors. theta energy: -122.287 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1397.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.471383 (E_RNA) where: Base-Base interactions energy: -1017.473 where: short stacking energy: -397.446 Base-Backbone interact. energy: -1.659 local terms energy: -379.339016 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -81.798 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -105.809 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1361.494534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.494534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.830987 (E_RNA) where: Base-Base interactions energy: -974.461 where: short stacking energy: -381.544 Base-Backbone interact. energy: -0.368 local terms energy: -388.002333 where: bonds (distance) C4'-P energy: -72.569 bonds (distance) P-C4' energy: -78.307 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -106.502 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1291.063973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.063973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.075518 (E_RNA) where: Base-Base interactions energy: -917.032 where: short stacking energy: -360.393 Base-Backbone interact. energy: 4.251 local terms energy: -381.294333 where: bonds (distance) C4'-P energy: -80.151 bonds (distance) P-C4' energy: -75.999 flat angles C4'-P-C4' energy: -84.548 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -93.833 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1283.928350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.928350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.239266 (E_RNA) where: Base-Base interactions energy: -916.241 where: short stacking energy: -375.805 Base-Backbone interact. energy: -1.207 local terms energy: -368.791117 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -78.691 flat angles P-C4'-P energy: -57.382 tors. eta vs tors. theta energy: -104.783 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1222.801029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.801029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.511126 (E_RNA) where: Base-Base interactions energy: -887.185 where: short stacking energy: -351.465 Base-Backbone interact. energy: -2.006 local terms energy: -336.320414 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -102.590 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1190.743467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.743467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.815048 (E_RNA) where: Base-Base interactions energy: -858.839 where: short stacking energy: -333.747 Base-Backbone interact. energy: 1.517 local terms energy: -335.493841 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -92.705 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1588.801960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.801960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.418825 (E_RNA) where: Base-Base interactions energy: -1127.130 where: short stacking energy: -444.514 Base-Backbone interact. energy: -1.899 local terms energy: -460.390388 where: bonds (distance) C4'-P energy: -81.414 bonds (distance) P-C4' energy: -86.726 flat angles C4'-P-C4' energy: -93.454 flat angles P-C4'-P energy: -69.058 tors. eta vs tors. theta energy: -129.739 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1538.910724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.910724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.063953 (E_RNA) where: Base-Base interactions energy: -1111.944 where: short stacking energy: -460.508 Base-Backbone interact. energy: -2.272 local terms energy: -429.847667 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -81.213 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -131.912 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1528.153540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.153540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.341561 (E_RNA) where: Base-Base interactions energy: -1087.985 where: short stacking energy: -426.441 Base-Backbone interact. energy: -2.496 local terms energy: -440.861154 where: bonds (distance) C4'-P energy: -72.116 bonds (distance) P-C4' energy: -81.249 flat angles C4'-P-C4' energy: -99.804 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -124.676 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1457.808168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.808168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.042783 (E_RNA) where: Base-Base interactions energy: -1057.225 where: short stacking energy: -417.798 Base-Backbone interact. energy: -0.981 local terms energy: -400.837330 where: bonds (distance) C4'-P energy: -73.230 bonds (distance) P-C4' energy: -76.117 flat angles C4'-P-C4' energy: -85.185 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -110.468 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1394.204702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.204702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.910485 (E_RNA) where: Base-Base interactions energy: -980.887 where: short stacking energy: -384.121 Base-Backbone interact. energy: -1.133 local terms energy: -412.890322 where: bonds (distance) C4'-P energy: -77.676 bonds (distance) P-C4' energy: -79.958 flat angles C4'-P-C4' energy: -90.555 flat angles P-C4'-P energy: -51.696 tors. eta vs tors. theta energy: -113.004 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1369.332694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.332694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.003176 (E_RNA) where: Base-Base interactions energy: -990.157 where: short stacking energy: -401.964 Base-Backbone interact. energy: -1.276 local terms energy: -378.569792 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -84.148 flat angles P-C4'-P energy: -51.413 tors. eta vs tors. theta energy: -108.746 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1303.782158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.782158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.001968 (E_RNA) where: Base-Base interactions energy: -946.056 where: short stacking energy: -366.613 Base-Backbone interact. energy: -2.845 local terms energy: -356.100570 where: bonds (distance) C4'-P energy: -63.478 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -84.069 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -94.254 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: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1301.393712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.393712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.188089 (E_RNA) where: Base-Base interactions energy: -941.562 where: short stacking energy: -382.733 Base-Backbone interact. energy: 0.297 local terms energy: -362.923654 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -80.110 flat angles P-C4'-P energy: -51.691 tors. eta vs tors. theta energy: -99.333 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1252.095235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.095235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.348714 (E_RNA) where: Base-Base interactions energy: -889.250 where: short stacking energy: -341.058 Base-Backbone interact. energy: 1.750 local terms energy: -370.848843 where: bonds (distance) C4'-P energy: -74.824 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -75.068 flat angles P-C4'-P energy: -62.722 tors. eta vs tors. theta energy: -98.061 Dist. restrs. and SS energy: 6.253 (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: 363 Temperature: 1.350000 Total energy: -1164.205269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.205269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.130059 (E_RNA) where: Base-Base interactions energy: -842.139 where: short stacking energy: -341.206 Base-Backbone interact. energy: -0.598 local terms energy: -334.393327 where: bonds (distance) C4'-P energy: -72.958 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -88.852 Dist. restrs. and SS energy: 12.925 (S_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: 364 Temperature: 0.900000 Total energy: -1592.348763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.348763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.051921 (E_RNA) where: Base-Base interactions energy: -1133.408 where: short stacking energy: -447.421 Base-Backbone interact. energy: -0.807 local terms energy: -458.836945 where: bonds (distance) C4'-P energy: -83.958 bonds (distance) P-C4' energy: -83.840 flat angles C4'-P-C4' energy: -94.650 flat angles P-C4'-P energy: -68.971 tors. eta vs tors. theta energy: -127.417 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1538.503361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.503361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.321741 (E_RNA) where: Base-Base interactions energy: -1100.687 where: short stacking energy: -426.304 Base-Backbone interact. energy: -0.326 local terms energy: -441.309188 where: bonds (distance) C4'-P energy: -89.358 bonds (distance) P-C4' energy: -82.230 flat angles C4'-P-C4' energy: -90.540 flat angles P-C4'-P energy: -57.802 tors. eta vs tors. theta energy: -121.380 Dist. restrs. and SS energy: 3.818 (S_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: 364 Temperature: 1.000000 Total energy: -1528.358707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.358707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.424582 (E_RNA) where: Base-Base interactions energy: -1127.215 where: short stacking energy: -441.010 Base-Backbone interact. energy: 1.535 local terms energy: -403.744114 where: bonds (distance) C4'-P energy: -78.448 bonds (distance) P-C4' energy: -68.853 flat angles C4'-P-C4' energy: -87.292 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -119.337 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1475.660696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.660696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.838209 (E_RNA) where: Base-Base interactions energy: -1051.962 where: short stacking energy: -409.269 Base-Backbone interact. energy: -1.126 local terms energy: -425.750191 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -91.921 flat angles C4'-P-C4' energy: -94.445 flat angles P-C4'-P energy: -61.627 tors. eta vs tors. theta energy: -115.390 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1415.798490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.798490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.282259 (E_RNA) where: Base-Base interactions energy: -1009.959 where: short stacking energy: -401.193 Base-Backbone interact. energy: -1.423 local terms energy: -404.899563 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -81.351 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -59.946 tors. eta vs tors. theta energy: -120.796 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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1358.805669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.805669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.379028 (E_RNA) where: Base-Base interactions energy: -983.801 where: short stacking energy: -388.944 Base-Backbone interact. energy: 0.149 local terms energy: -376.726446 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -75.499 flat angles C4'-P-C4' energy: -83.233 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -107.979 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1313.397701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.397701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.408311 (E_RNA) where: Base-Base interactions energy: -942.819 where: short stacking energy: -354.693 Base-Backbone interact. energy: 4.673 local terms energy: -376.261990 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -89.867 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -105.241 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1276.546220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.546220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.857832 (E_RNA) where: Base-Base interactions energy: -924.832 where: short stacking energy: -342.551 Base-Backbone interact. energy: -1.831 local terms energy: -352.195026 where: bonds (distance) C4'-P energy: -70.967 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -77.448 flat angles P-C4'-P energy: -61.824 tors. eta vs tors. theta energy: -92.932 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1248.811749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.811749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.218529 (E_RNA) where: Base-Base interactions energy: -906.364 where: short stacking energy: -351.406 Base-Backbone interact. energy: 0.186 local terms energy: -347.040416 where: bonds (distance) C4'-P energy: -61.982 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -73.338 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -88.885 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1179.100000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.100000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.197316 (E_RNA) where: Base-Base interactions energy: -883.336 where: short stacking energy: -341.017 Base-Backbone interact. energy: 4.893 local terms energy: -306.754979 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1575.335289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.335289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.167457 (E_RNA) where: Base-Base interactions energy: -1118.370 where: short stacking energy: -441.452 Base-Backbone interact. energy: -0.851 local terms energy: -456.946499 where: bonds (distance) C4'-P energy: -80.711 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -98.234 flat angles P-C4'-P energy: -66.407 tors. eta vs tors. theta energy: -129.526 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1545.511414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.511414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.786782 (E_RNA) where: Base-Base interactions energy: -1104.499 where: short stacking energy: -435.967 Base-Backbone interact. energy: -0.806 local terms energy: -443.481694 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -75.849 flat angles C4'-P-C4' energy: -91.260 flat angles P-C4'-P energy: -68.018 tors. eta vs tors. theta energy: -133.568 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1533.846705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.846705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.924616 (E_RNA) where: Base-Base interactions energy: -1096.354 where: short stacking energy: -423.745 Base-Backbone interact. energy: 0.310 local terms energy: -438.880220 where: bonds (distance) C4'-P energy: -73.621 bonds (distance) P-C4' energy: -83.390 flat angles C4'-P-C4' energy: -94.392 flat angles P-C4'-P energy: -56.518 tors. eta vs tors. theta energy: -130.959 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: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1488.057411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.057411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.161789 (E_RNA) where: Base-Base interactions energy: -1081.193 where: short stacking energy: -434.167 Base-Backbone interact. energy: -1.849 local terms energy: -407.119635 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -66.045 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -125.087 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1427.380272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.380272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.511903 (E_RNA) where: Base-Base interactions energy: -1002.277 where: short stacking energy: -408.159 Base-Backbone interact. energy: 0.031 local terms energy: -426.266264 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -82.430 flat angles C4'-P-C4' energy: -93.067 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -119.038 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1364.318715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.318715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.850077 (E_RNA) where: Base-Base interactions energy: -979.375 where: short stacking energy: -384.993 Base-Backbone interact. energy: 2.472 local terms energy: -388.947571 where: bonds (distance) C4'-P energy: -71.438 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -82.602 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -108.745 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: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1341.940286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.940286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.145714 (E_RNA) where: Base-Base interactions energy: -957.393 where: short stacking energy: -393.295 Base-Backbone interact. energy: -1.028 local terms energy: -384.725268 where: bonds (distance) C4'-P energy: -76.773 bonds (distance) P-C4' energy: -66.829 flat angles C4'-P-C4' energy: -84.651 flat angles P-C4'-P energy: -50.622 tors. eta vs tors. theta energy: -105.850 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1264.557341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.557341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.154240 (E_RNA) where: Base-Base interactions energy: -908.236 where: short stacking energy: -355.935 Base-Backbone interact. energy: -1.695 local terms energy: -357.223364 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -71.545 flat angles C4'-P-C4' energy: -92.640 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -92.163 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1251.402039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.402039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.919345 (E_RNA) where: Base-Base interactions energy: -890.941 where: short stacking energy: -352.474 Base-Backbone interact. energy: -2.985 local terms energy: -363.993469 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -78.368 flat angles C4'-P-C4' energy: -81.796 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -95.506 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1221.468393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.468393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.733741 (E_RNA) where: Base-Base interactions energy: -892.239 where: short stacking energy: -344.553 Base-Backbone interact. energy: -0.048 local terms energy: -332.447401 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -77.947 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1561.205401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.205401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.767893 (E_RNA) where: Base-Base interactions energy: -1140.439 where: short stacking energy: -437.582 Base-Backbone interact. energy: -0.239 local terms energy: -421.089669 where: bonds (distance) C4'-P energy: -75.695 bonds (distance) P-C4' energy: -83.475 flat angles C4'-P-C4' energy: -89.420 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -120.204 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1525.254668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.254668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.262345 (E_RNA) where: Base-Base interactions energy: -1095.067 where: short stacking energy: -428.802 Base-Backbone interact. energy: -1.215 local terms energy: -430.980784 where: bonds (distance) C4'-P energy: -80.824 bonds (distance) P-C4' energy: -73.772 flat angles C4'-P-C4' energy: -89.876 flat angles P-C4'-P energy: -63.447 tors. eta vs tors. theta energy: -123.061 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1499.443082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.443082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.047402 (E_RNA) where: Base-Base interactions energy: -1085.181 where: short stacking energy: -425.000 Base-Backbone interact. energy: -0.826 local terms energy: -415.040787 where: bonds (distance) C4'-P energy: -70.626 bonds (distance) P-C4' energy: -77.666 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -123.751 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1494.069698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.069698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.953726 (E_RNA) where: Base-Base interactions energy: -1082.258 where: short stacking energy: -435.183 Base-Backbone interact. energy: 2.924 local terms energy: -415.619905 where: bonds (distance) C4'-P energy: -87.376 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -89.013 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -118.275 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1387.324953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.324953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.604255 (E_RNA) where: Base-Base interactions energy: -976.891 where: short stacking energy: -395.006 Base-Backbone interact. energy: -1.206 local terms energy: -411.507091 where: bonds (distance) C4'-P energy: -73.934 bonds (distance) P-C4' energy: -72.320 flat angles C4'-P-C4' energy: -93.632 flat angles P-C4'-P energy: -66.290 tors. eta vs tors. theta energy: -105.331 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1373.596432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.596432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.572748 (E_RNA) where: Base-Base interactions energy: -985.929 where: short stacking energy: -395.786 Base-Backbone interact. energy: -0.691 local terms energy: -388.952943 where: bonds (distance) C4'-P energy: -70.537 bonds (distance) P-C4' energy: -72.478 flat angles C4'-P-C4' energy: -83.066 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -108.252 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1310.686227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.686227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.151974 (E_RNA) where: Base-Base interactions energy: -936.979 where: short stacking energy: -384.773 Base-Backbone interact. energy: -1.067 local terms energy: -374.105904 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -81.505 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -110.742 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1238.411128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.411128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.918196 (E_RNA) where: Base-Base interactions energy: -908.887 where: short stacking energy: -354.592 Base-Backbone interact. energy: 0.563 local terms energy: -341.593941 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -76.520 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -102.969 Dist. restrs. and SS energy: 11.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1243.320602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.320602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.214707 (E_RNA) where: Base-Base interactions energy: -911.109 where: short stacking energy: -350.276 Base-Backbone interact. energy: -1.260 local terms energy: -332.845720 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -67.215 flat angles C4'-P-C4' energy: -80.617 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -88.032 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1198.570550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.570550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.872249 (E_RNA) where: Base-Base interactions energy: -891.664 where: short stacking energy: -352.147 Base-Backbone interact. energy: -0.013 local terms energy: -309.195124 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -92.011 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1578.704531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.704531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.553802 (E_RNA) where: Base-Base interactions energy: -1127.536 where: short stacking energy: -441.657 Base-Backbone interact. energy: -0.639 local terms energy: -451.378547 where: bonds (distance) C4'-P energy: -83.271 bonds (distance) P-C4' energy: -79.081 flat angles C4'-P-C4' energy: -97.467 flat angles P-C4'-P energy: -69.789 tors. eta vs tors. theta energy: -121.771 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: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1528.220599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.220599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.254540 (E_RNA) where: Base-Base interactions energy: -1097.393 where: short stacking energy: -430.107 Base-Backbone interact. energy: 0.020 local terms energy: -431.882039 where: bonds (distance) C4'-P energy: -89.874 bonds (distance) P-C4' energy: -86.060 flat angles C4'-P-C4' energy: -80.641 flat angles P-C4'-P energy: -58.410 tors. eta vs tors. theta energy: -116.896 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1508.855866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.855866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.269516 (E_RNA) where: Base-Base interactions energy: -1087.397 where: short stacking energy: -430.035 Base-Backbone interact. energy: -1.259 local terms energy: -424.613682 where: bonds (distance) C4'-P energy: -73.049 bonds (distance) P-C4' energy: -86.488 flat angles C4'-P-C4' energy: -88.348 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -127.175 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1480.952824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.952824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.136255 (E_RNA) where: Base-Base interactions energy: -1071.101 where: short stacking energy: -427.418 Base-Backbone interact. energy: 0.405 local terms energy: -412.439685 where: bonds (distance) C4'-P energy: -71.666 bonds (distance) P-C4' energy: -78.311 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -122.458 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1424.438370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.438370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.589753 (E_RNA) where: Base-Base interactions energy: -1030.772 where: short stacking energy: -392.449 Base-Backbone interact. energy: 2.522 local terms energy: -397.339995 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -77.437 flat angles C4'-P-C4' energy: -86.211 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -108.074 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: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1359.027713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.027713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.899951 (E_RNA) where: Base-Base interactions energy: -992.065 where: short stacking energy: -389.762 Base-Backbone interact. energy: -1.288 local terms energy: -367.547336 where: bonds (distance) C4'-P energy: -54.134 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -92.023 flat angles P-C4'-P energy: -52.453 tors. eta vs tors. theta energy: -108.370 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1327.135104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.135104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.682513 (E_RNA) where: Base-Base interactions energy: -961.703 where: short stacking energy: -380.158 Base-Backbone interact. energy: 0.090 local terms energy: -367.069320 where: bonds (distance) C4'-P energy: -67.201 bonds (distance) P-C4' energy: -76.978 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -99.771 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1292.461575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.461575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.669711 (E_RNA) where: Base-Base interactions energy: -934.662 where: short stacking energy: -366.334 Base-Backbone interact. energy: -1.669 local terms energy: -357.338431 where: bonds (distance) C4'-P energy: -62.221 bonds (distance) P-C4' energy: -80.828 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -100.445 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1247.155552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.155552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.446204 (E_RNA) where: Base-Base interactions energy: -870.701 where: short stacking energy: -340.231 Base-Backbone interact. energy: 0.764 local terms energy: -380.509291 where: bonds (distance) C4'-P energy: -72.970 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -89.309 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -98.635 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1219.673471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.673471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.395095 (E_RNA) where: Base-Base interactions energy: -898.765 where: short stacking energy: -361.594 Base-Backbone interact. energy: -1.056 local terms energy: -322.574164 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -93.481 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1564.462712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.462712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.147257 (E_RNA) where: Base-Base interactions energy: -1113.926 where: short stacking energy: -444.187 Base-Backbone interact. energy: -1.278 local terms energy: -450.942836 where: bonds (distance) C4'-P energy: -89.800 bonds (distance) P-C4' energy: -81.841 flat angles C4'-P-C4' energy: -100.031 flat angles P-C4'-P energy: -62.291 tors. eta vs tors. theta energy: -116.980 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1546.841938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.841938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.565087 (E_RNA) where: Base-Base interactions energy: -1114.218 where: short stacking energy: -441.394 Base-Backbone interact. energy: 0.764 local terms energy: -434.110757 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -90.308 flat angles C4'-P-C4' energy: -91.262 flat angles P-C4'-P energy: -62.705 tors. eta vs tors. theta energy: -125.809 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1510.416824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.382544 (E_RNA) where: Base-Base interactions energy: -1082.021 where: short stacking energy: -411.693 Base-Backbone interact. energy: -2.585 local terms energy: -426.775718 where: bonds (distance) C4'-P energy: -78.555 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -88.586 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -123.590 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1480.544863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.544863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.925851 (E_RNA) where: Base-Base interactions energy: -1077.987 where: short stacking energy: -428.398 Base-Backbone interact. energy: -1.115 local terms energy: -402.824413 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -77.383 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -57.565 tors. eta vs tors. theta energy: -112.392 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1458.170587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.170587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.818710 (E_RNA) where: Base-Base interactions energy: -1042.072 where: short stacking energy: -420.864 Base-Backbone interact. energy: -2.183 local terms energy: -414.563476 where: bonds (distance) C4'-P energy: -82.693 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -79.158 flat angles P-C4'-P energy: -65.634 tors. eta vs tors. theta energy: -117.710 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1342.139666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.139666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.554855 (E_RNA) where: Base-Base interactions energy: -968.307 where: short stacking energy: -391.659 Base-Backbone interact. energy: -0.702 local terms energy: -374.546538 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -72.404 flat angles C4'-P-C4' energy: -79.578 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -109.084 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1362.282088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.282088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.641362 (E_RNA) where: Base-Base interactions energy: -984.980 where: short stacking energy: -393.247 Base-Backbone interact. energy: -2.200 local terms energy: -376.461321 where: bonds (distance) C4'-P energy: -66.371 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -80.744 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: -106.274 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: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1317.786504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.786504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.875842 (E_RNA) where: Base-Base interactions energy: -933.209 where: short stacking energy: -369.989 Base-Backbone interact. energy: -0.657 local terms energy: -385.010134 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -80.987 flat angles C4'-P-C4' energy: -85.819 flat angles P-C4'-P energy: -57.907 tors. eta vs tors. theta energy: -99.593 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1254.405267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.405267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.536387 (E_RNA) where: Base-Base interactions energy: -902.749 where: short stacking energy: -345.576 Base-Backbone interact. energy: -1.194 local terms energy: -351.593791 where: bonds (distance) C4'-P energy: -68.726 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -81.555 flat angles P-C4'-P energy: -55.339 tors. eta vs tors. theta energy: -88.825 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1190.124350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.124350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.751360 (E_RNA) where: Base-Base interactions energy: -856.657 where: short stacking energy: -342.262 Base-Backbone interact. energy: 1.084 local terms energy: -345.177922 where: bonds (distance) C4'-P energy: -73.071 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -85.993 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -86.597 Dist. restrs. and SS energy: 10.627 (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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1560.275322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.275322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.423853 (E_RNA) where: Base-Base interactions energy: -1110.637 where: short stacking energy: -424.445 Base-Backbone interact. energy: -1.450 local terms energy: -449.337414 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -91.929 flat angles C4'-P-C4' energy: -91.102 flat angles P-C4'-P energy: -66.404 tors. eta vs tors. theta energy: -116.279 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1545.207971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.207971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.807666 (E_RNA) where: Base-Base interactions energy: -1094.586 where: short stacking energy: -430.284 Base-Backbone interact. energy: 1.134 local terms energy: -453.356117 where: bonds (distance) C4'-P energy: -80.443 bonds (distance) P-C4' energy: -77.202 flat angles C4'-P-C4' energy: -100.860 flat angles P-C4'-P energy: -65.031 tors. eta vs tors. theta energy: -129.821 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1540.448719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.448719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.151764 (E_RNA) where: Base-Base interactions energy: -1104.292 where: short stacking energy: -431.995 Base-Backbone interact. energy: -1.929 local terms energy: -434.931301 where: bonds (distance) C4'-P energy: -88.841 bonds (distance) P-C4' energy: -84.202 flat angles C4'-P-C4' energy: -88.197 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -113.182 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1474.937840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.937840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.065505 (E_RNA) where: Base-Base interactions energy: -1065.474 where: short stacking energy: -416.615 Base-Backbone interact. energy: -0.009 local terms energy: -410.582948 where: bonds (distance) C4'-P energy: -71.568 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -93.122 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -118.713 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: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1437.618151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.618151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.839523 (E_RNA) where: Base-Base interactions energy: -1072.094 where: short stacking energy: -433.917 Base-Backbone interact. energy: -1.291 local terms energy: -368.484181 where: bonds (distance) C4'-P energy: -65.178 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -49.914 tors. eta vs tors. theta energy: -118.450 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1389.164543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.164543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.893404 (E_RNA) where: Base-Base interactions energy: -1021.866 where: short stacking energy: -406.143 Base-Backbone interact. energy: -0.538 local terms energy: -367.488580 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -68.990 flat angles C4'-P-C4' energy: -90.449 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -108.982 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1302.949585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.949585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.283388 (E_RNA) where: Base-Base interactions energy: -926.686 where: short stacking energy: -367.185 Base-Backbone interact. energy: -0.436 local terms energy: -377.161559 where: bonds (distance) C4'-P energy: -65.140 bonds (distance) P-C4' energy: -73.060 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -105.290 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1305.493382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.845790 (E_RNA) where: Base-Base interactions energy: -924.547 where: short stacking energy: -368.037 Base-Backbone interact. energy: -1.966 local terms energy: -381.332689 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -82.207 flat angles P-C4'-P energy: -52.687 tors. eta vs tors. theta energy: -109.322 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1240.224793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.224793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.350672 (E_RNA) where: Base-Base interactions energy: -902.772 where: short stacking energy: -363.195 Base-Backbone interact. energy: -1.407 local terms energy: -338.171903 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -51.424 tors. eta vs tors. theta energy: -98.941 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: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1178.986112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.799734 (E_RNA) where: Base-Base interactions energy: -863.535 where: short stacking energy: -351.701 Base-Backbone interact. energy: 0.066 local terms energy: -320.330747 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -49.966 tors. eta vs tors. theta energy: -95.568 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1583.130067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.130067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.475968 (E_RNA) where: Base-Base interactions energy: -1132.467 where: short stacking energy: -460.481 Base-Backbone interact. energy: -1.296 local terms energy: -451.713173 where: bonds (distance) C4'-P energy: -86.321 bonds (distance) P-C4' energy: -82.816 flat angles C4'-P-C4' energy: -98.306 flat angles P-C4'-P energy: -58.776 tors. eta vs tors. theta energy: -125.495 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1546.395585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.395585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.335828 (E_RNA) where: Base-Base interactions energy: -1114.288 where: short stacking energy: -432.620 Base-Backbone interact. energy: -5.208 local terms energy: -427.839817 where: bonds (distance) C4'-P energy: -78.539 bonds (distance) P-C4' energy: -78.671 flat angles C4'-P-C4' energy: -87.333 flat angles P-C4'-P energy: -64.110 tors. eta vs tors. theta energy: -119.186 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1528.588486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.588486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.886445 (E_RNA) where: Base-Base interactions energy: -1116.345 where: short stacking energy: -432.396 Base-Backbone interact. energy: -0.086 local terms energy: -412.455341 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -91.373 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -127.155 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1464.049881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.049881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.359971 (E_RNA) where: Base-Base interactions energy: -1055.238 where: short stacking energy: -429.991 Base-Backbone interact. energy: -4.539 local terms energy: -405.583904 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -91.282 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -112.421 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1385.779940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.779940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.923039 (E_RNA) where: Base-Base interactions energy: -991.053 where: short stacking energy: -397.686 Base-Backbone interact. energy: 2.199 local terms energy: -398.069732 where: bonds (distance) C4'-P energy: -79.874 bonds (distance) P-C4' energy: -66.987 flat angles C4'-P-C4' energy: -83.332 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -105.844 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: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1417.052773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.052773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.146971 (E_RNA) where: Base-Base interactions energy: -1042.247 where: short stacking energy: -415.212 Base-Backbone interact. energy: -1.664 local terms energy: -378.235938 where: bonds (distance) C4'-P energy: -71.282 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -91.968 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -115.523 Dist. restrs. and SS energy: 5.094 (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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1323.027382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.027382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.599399 (E_RNA) where: Base-Base interactions energy: -949.963 where: short stacking energy: -384.048 Base-Backbone interact. energy: -0.767 local terms energy: -373.869996 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -63.626 flat angles C4'-P-C4' energy: -85.849 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -116.480 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1298.349535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.349535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.595722 (E_RNA) where: Base-Base interactions energy: -955.181 where: short stacking energy: -374.302 Base-Backbone interact. energy: -0.768 local terms energy: -343.646612 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -79.575 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -94.054 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: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1255.970872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.970872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.907443 (E_RNA) where: Base-Base interactions energy: -915.935 where: short stacking energy: -369.933 Base-Backbone interact. energy: -0.954 local terms energy: -341.019064 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -61.621 flat angles C4'-P-C4' energy: -81.769 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -104.212 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1204.794868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.794868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.811202 (E_RNA) where: Base-Base interactions energy: -886.613 where: short stacking energy: -345.020 Base-Backbone interact. energy: 1.896 local terms energy: -324.093891 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -77.379 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -98.750 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1551.784373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.784373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.468572 (E_RNA) where: Base-Base interactions energy: -1113.922 where: short stacking energy: -446.178 Base-Backbone interact. energy: 4.081 local terms energy: -442.628048 where: bonds (distance) C4'-P energy: -79.351 bonds (distance) P-C4' energy: -83.727 flat angles C4'-P-C4' energy: -96.961 flat angles P-C4'-P energy: -60.433 tors. eta vs tors. theta energy: -122.157 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1509.839282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.839282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.177847 (E_RNA) where: Base-Base interactions energy: -1073.039 where: short stacking energy: -419.027 Base-Backbone interact. energy: -0.906 local terms energy: -437.233169 where: bonds (distance) C4'-P energy: -85.664 bonds (distance) P-C4' energy: -80.239 flat angles C4'-P-C4' energy: -93.771 flat angles P-C4'-P energy: -65.390 tors. eta vs tors. theta energy: -112.170 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1503.907364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.907364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.731409 (E_RNA) where: Base-Base interactions energy: -1093.557 where: short stacking energy: -432.695 Base-Backbone interact. energy: -1.426 local terms energy: -409.748712 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -74.859 flat angles C4'-P-C4' energy: -91.421 flat angles P-C4'-P energy: -49.454 tors. eta vs tors. theta energy: -123.131 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1455.415823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.415823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.048305 (E_RNA) where: Base-Base interactions energy: -1050.726 where: short stacking energy: -415.428 Base-Backbone interact. energy: -1.668 local terms energy: -404.654113 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -96.037 flat angles P-C4'-P energy: -64.575 tors. eta vs tors. theta energy: -109.951 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1367.606997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.606997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.414815 (E_RNA) where: Base-Base interactions energy: -967.464 where: short stacking energy: -378.851 Base-Backbone interact. energy: 1.195 local terms energy: -403.145677 where: bonds (distance) C4'-P energy: -79.119 bonds (distance) P-C4' energy: -73.230 flat angles C4'-P-C4' energy: -78.738 flat angles P-C4'-P energy: -64.900 tors. eta vs tors. theta energy: -107.160 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1411.136944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.136944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.004163 (E_RNA) where: Base-Base interactions energy: -1020.407 where: short stacking energy: -393.307 Base-Backbone interact. energy: -1.167 local terms energy: -392.430026 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -74.428 flat angles C4'-P-C4' energy: -85.812 flat angles P-C4'-P energy: -60.785 tors. eta vs tors. theta energy: -111.584 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1325.889117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.889117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.335759 (E_RNA) where: Base-Base interactions energy: -965.496 where: short stacking energy: -392.295 Base-Backbone interact. energy: -0.756 local terms energy: -360.084054 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -56.170 tors. eta vs tors. theta energy: -116.352 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1272.098919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.098919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.910321 (E_RNA) where: Base-Base interactions energy: -920.039 where: short stacking energy: -360.032 Base-Backbone interact. energy: -1.049 local terms energy: -352.823117 where: bonds (distance) C4'-P energy: -62.779 bonds (distance) P-C4' energy: -73.193 flat angles C4'-P-C4' energy: -78.318 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1224.606020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.606020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.644903 (E_RNA) where: Base-Base interactions energy: -881.947 where: short stacking energy: -345.510 Base-Backbone interact. energy: -0.600 local terms energy: -347.097335 where: bonds (distance) C4'-P energy: -63.596 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -68.895 flat angles P-C4'-P energy: -55.200 tors. eta vs tors. theta energy: -97.127 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1237.406978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.406978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.209196 (E_RNA) where: Base-Base interactions energy: -887.629 where: short stacking energy: -351.671 Base-Backbone interact. energy: -1.209 local terms energy: -356.371292 where: bonds (distance) C4'-P energy: -74.216 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -83.035 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -100.451 Dist. restrs. and SS energy: 7.802 (S_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: 372 Temperature: 0.900000 Total energy: -1572.829555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.829555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.685785 (E_RNA) where: Base-Base interactions energy: -1130.145 where: short stacking energy: -454.723 Base-Backbone interact. energy: -1.975 local terms energy: -441.565242 where: bonds (distance) C4'-P energy: -82.860 bonds (distance) P-C4' energy: -81.942 flat angles C4'-P-C4' energy: -90.560 flat angles P-C4'-P energy: -52.934 tors. eta vs tors. theta energy: -133.269 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: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1515.102968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.102968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.216996 (E_RNA) where: Base-Base interactions energy: -1098.954 where: short stacking energy: -439.138 Base-Backbone interact. energy: 0.161 local terms energy: -418.423660 where: bonds (distance) C4'-P energy: -76.890 bonds (distance) P-C4' energy: -80.739 flat angles C4'-P-C4' energy: -84.124 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -118.290 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1529.779809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.779809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.749745 (E_RNA) where: Base-Base interactions energy: -1111.360 where: short stacking energy: -442.047 Base-Backbone interact. energy: -0.483 local terms energy: -418.907235 where: bonds (distance) C4'-P energy: -75.295 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -89.878 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -125.128 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: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1452.779513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.779513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.746908 (E_RNA) where: Base-Base interactions energy: -1029.530 where: short stacking energy: -407.598 Base-Backbone interact. energy: -0.464 local terms energy: -423.753096 where: bonds (distance) C4'-P energy: -84.992 bonds (distance) P-C4' energy: -80.443 flat angles C4'-P-C4' energy: -85.368 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -117.154 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1402.314621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.314621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.423981 (E_RNA) where: Base-Base interactions energy: -1018.901 where: short stacking energy: -398.249 Base-Backbone interact. energy: 0.523 local terms energy: -386.046201 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -82.584 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -105.808 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1348.052160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.052160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.511941 (E_RNA) where: Base-Base interactions energy: -983.326 where: short stacking energy: -396.360 Base-Backbone interact. energy: 3.382 local terms energy: -369.567656 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -106.485 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1337.152116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.152116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.813177 (E_RNA) where: Base-Base interactions energy: -964.202 where: short stacking energy: -381.528 Base-Backbone interact. energy: -1.355 local terms energy: -373.255692 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -79.655 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -110.936 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1279.499865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.499865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.449699 (E_RNA) where: Base-Base interactions energy: -925.572 where: short stacking energy: -361.907 Base-Backbone interact. energy: 0.937 local terms energy: -355.814541 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -63.014 flat angles C4'-P-C4' energy: -87.088 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -99.843 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: 372 Temperature: 1.300000 Total energy: -1247.563154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.563154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.773002 (E_RNA) where: Base-Base interactions energy: -883.867 where: short stacking energy: -353.255 Base-Backbone interact. energy: -1.426 local terms energy: -369.480090 where: bonds (distance) C4'-P energy: -71.762 bonds (distance) P-C4' energy: -70.826 flat angles C4'-P-C4' energy: -83.821 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -93.649 Dist. restrs. and SS energy: 7.210 (S_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: 372 Temperature: 1.350000 Total energy: -1198.811387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.811387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.829923 (E_RNA) where: Base-Base interactions energy: -852.189 where: short stacking energy: -333.503 Base-Backbone interact. energy: -0.620 local terms energy: -357.020641 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -70.714 flat angles C4'-P-C4' energy: -77.071 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -94.585 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1568.394979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.394979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.159301 (E_RNA) where: Base-Base interactions energy: -1119.087 where: short stacking energy: -442.688 Base-Backbone interact. energy: -0.727 local terms energy: -449.345233 where: bonds (distance) C4'-P energy: -73.172 bonds (distance) P-C4' energy: -84.315 flat angles C4'-P-C4' energy: -99.314 flat angles P-C4'-P energy: -67.362 tors. eta vs tors. theta energy: -125.182 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: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1556.542376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.542376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.623778 (E_RNA) where: Base-Base interactions energy: -1119.481 where: short stacking energy: -447.497 Base-Backbone interact. energy: -1.626 local terms energy: -436.516943 where: bonds (distance) C4'-P energy: -77.230 bonds (distance) P-C4' energy: -84.244 flat angles C4'-P-C4' energy: -91.025 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -120.940 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1482.315175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.315175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.143071 (E_RNA) where: Base-Base interactions energy: -1089.971 where: short stacking energy: -435.468 Base-Backbone interact. energy: -0.904 local terms energy: -398.267660 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -74.244 flat angles C4'-P-C4' energy: -90.528 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -114.438 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1464.199994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.199994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.770139 (E_RNA) where: Base-Base interactions energy: -1067.596 where: short stacking energy: -430.582 Base-Backbone interact. energy: -0.547 local terms energy: -396.626933 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -71.922 flat angles C4'-P-C4' energy: -93.900 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -112.833 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1404.400853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.400853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.528872 (E_RNA) where: Base-Base interactions energy: -1007.080 where: short stacking energy: -418.806 Base-Backbone interact. energy: 1.485 local terms energy: -401.933664 where: bonds (distance) C4'-P energy: -75.500 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -80.082 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -117.296 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1353.336555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.336555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.507645 (E_RNA) where: Base-Base interactions energy: -988.720 where: short stacking energy: -404.659 Base-Backbone interact. energy: 4.691 local terms energy: -370.478215 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -83.350 flat angles P-C4'-P energy: -59.554 tors. eta vs tors. theta energy: -109.620 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1325.076401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.076401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.462964 (E_RNA) where: Base-Base interactions energy: -945.418 where: short stacking energy: -387.428 Base-Backbone interact. energy: 6.094 local terms energy: -389.138848 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -79.369 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -62.116 tors. eta vs tors. theta energy: -105.097 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1289.278790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.278790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.020271 (E_RNA) where: Base-Base interactions energy: -927.550 where: short stacking energy: -354.205 Base-Backbone interact. energy: 3.132 local terms energy: -366.602490 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -79.216 flat angles C4'-P-C4' energy: -82.043 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -89.967 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1259.013334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.013334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.594971 (E_RNA) where: Base-Base interactions energy: -913.918 where: short stacking energy: -338.123 Base-Backbone interact. energy: -1.929 local terms energy: -344.747537 where: bonds (distance) C4'-P energy: -70.521 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -78.995 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -91.092 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1180.039312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.237874 (E_RNA) where: Base-Base interactions energy: -845.111 where: short stacking energy: -325.382 Base-Backbone interact. energy: -1.766 local terms energy: -340.838047 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1561.292602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.292602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.324071 (E_RNA) where: Base-Base interactions energy: -1109.433 where: short stacking energy: -444.520 Base-Backbone interact. energy: -0.622 local terms energy: -452.268706 where: bonds (distance) C4'-P energy: -82.485 bonds (distance) P-C4' energy: -77.098 flat angles C4'-P-C4' energy: -101.495 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -127.151 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1565.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.865339 (E_RNA) where: Base-Base interactions energy: -1108.470 where: short stacking energy: -438.711 Base-Backbone interact. energy: -0.642 local terms energy: -457.752990 where: bonds (distance) C4'-P energy: -77.048 bonds (distance) P-C4' energy: -88.863 flat angles C4'-P-C4' energy: -101.328 flat angles P-C4'-P energy: -65.924 tors. eta vs tors. theta energy: -124.590 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: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1507.611574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.611574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.362835 (E_RNA) where: Base-Base interactions energy: -1073.892 where: short stacking energy: -428.671 Base-Backbone interact. energy: 0.419 local terms energy: -437.889819 where: bonds (distance) C4'-P energy: -75.126 bonds (distance) P-C4' energy: -92.613 flat angles C4'-P-C4' energy: -89.697 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -123.451 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1472.556158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.556158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.714559 (E_RNA) where: Base-Base interactions energy: -1060.843 where: short stacking energy: -414.589 Base-Backbone interact. energy: -1.039 local terms energy: -411.832897 where: bonds (distance) C4'-P energy: -80.421 bonds (distance) P-C4' energy: -77.221 flat angles C4'-P-C4' energy: -81.085 flat angles P-C4'-P energy: -59.426 tors. eta vs tors. theta energy: -113.680 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1381.511684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.511684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.383877 (E_RNA) where: Base-Base interactions energy: -993.754 where: short stacking energy: -390.666 Base-Backbone interact. energy: -0.523 local terms energy: -389.106430 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -84.905 flat angles C4'-P-C4' energy: -88.102 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -107.127 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1343.084233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.084233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.970785 (E_RNA) where: Base-Base interactions energy: -958.717 where: short stacking energy: -381.718 Base-Backbone interact. energy: 0.235 local terms energy: -385.488730 where: bonds (distance) C4'-P energy: -71.382 bonds (distance) P-C4' energy: -76.094 flat angles C4'-P-C4' energy: -84.136 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -102.289 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: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1321.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.712835 (E_RNA) where: Base-Base interactions energy: -958.466 where: short stacking energy: -380.166 Base-Backbone interact. energy: 2.983 local terms energy: -373.230216 where: bonds (distance) C4'-P energy: -67.875 bonds (distance) P-C4' energy: -68.754 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -111.171 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1308.351570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.351570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.525679 (E_RNA) where: Base-Base interactions energy: -944.867 where: short stacking energy: -370.966 Base-Backbone interact. energy: -0.591 local terms energy: -364.067178 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -79.824 flat angles P-C4'-P energy: -65.929 tors. eta vs tors. theta energy: -97.606 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1306.549758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.549758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.058299 (E_RNA) where: Base-Base interactions energy: -937.409 where: short stacking energy: -384.831 Base-Backbone interact. energy: -1.293 local terms energy: -369.355564 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -82.672 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -94.648 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1219.323178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.323178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.365639 (E_RNA) where: Base-Base interactions energy: -865.293 where: short stacking energy: -351.657 Base-Backbone interact. energy: -2.276 local terms energy: -356.796219 where: bonds (distance) C4'-P energy: -69.918 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -97.561 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1561.119500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.119500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.768647 (E_RNA) where: Base-Base interactions energy: -1112.571 where: short stacking energy: -443.195 Base-Backbone interact. energy: 0.247 local terms energy: -449.445261 where: bonds (distance) C4'-P energy: -80.380 bonds (distance) P-C4' energy: -82.664 flat angles C4'-P-C4' energy: -100.402 flat angles P-C4'-P energy: -67.885 tors. eta vs tors. theta energy: -118.114 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1560.161075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.161075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.279149 (E_RNA) where: Base-Base interactions energy: -1130.446 where: short stacking energy: -452.168 Base-Backbone interact. energy: 5.394 local terms energy: -437.227576 where: bonds (distance) C4'-P energy: -76.470 bonds (distance) P-C4' energy: -83.182 flat angles C4'-P-C4' energy: -91.368 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -125.672 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1507.037385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.037385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.345117 (E_RNA) where: Base-Base interactions energy: -1083.346 where: short stacking energy: -420.490 Base-Backbone interact. energy: -1.079 local terms energy: -426.919695 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -85.735 flat angles C4'-P-C4' energy: -95.145 flat angles P-C4'-P energy: -58.528 tors. eta vs tors. theta energy: -120.585 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: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1503.932937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.932937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.623951 (E_RNA) where: Base-Base interactions energy: -1069.619 where: short stacking energy: -424.151 Base-Backbone interact. energy: -0.021 local terms energy: -434.983283 where: bonds (distance) C4'-P energy: -76.909 bonds (distance) P-C4' energy: -82.212 flat angles C4'-P-C4' energy: -94.115 flat angles P-C4'-P energy: -65.250 tors. eta vs tors. theta energy: -116.498 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1418.080916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.080916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.593708 (E_RNA) where: Base-Base interactions energy: -1035.746 where: short stacking energy: -410.784 Base-Backbone interact. energy: -0.341 local terms energy: -383.507252 where: bonds (distance) C4'-P energy: -58.810 bonds (distance) P-C4' energy: -71.645 flat angles C4'-P-C4' energy: -82.406 flat angles P-C4'-P energy: -56.590 tors. eta vs tors. theta energy: -114.057 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1348.824123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.824123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.216408 (E_RNA) where: Base-Base interactions energy: -973.217 where: short stacking energy: -381.187 Base-Backbone interact. energy: -0.017 local terms energy: -376.982890 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -67.931 flat angles C4'-P-C4' energy: -88.715 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -108.767 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1386.418698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.418698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.245490 (E_RNA) where: Base-Base interactions energy: -991.916 where: short stacking energy: -397.084 Base-Backbone interact. energy: -0.252 local terms energy: -398.076767 where: bonds (distance) C4'-P energy: -73.546 bonds (distance) P-C4' energy: -74.054 flat angles C4'-P-C4' energy: -76.249 flat angles P-C4'-P energy: -64.350 tors. eta vs tors. theta energy: -109.877 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1292.403118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.403118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.132088 (E_RNA) where: Base-Base interactions energy: -915.098 where: short stacking energy: -369.518 Base-Backbone interact. energy: -1.598 local terms energy: -379.436381 where: bonds (distance) C4'-P energy: -76.274 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -101.863 Dist. restrs. and SS energy: 3.729 (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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1256.168527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.168527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.552750 (E_RNA) where: Base-Base interactions energy: -913.517 where: short stacking energy: -351.335 Base-Backbone interact. energy: 2.275 local terms energy: -346.639260 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -70.889 flat angles C4'-P-C4' energy: -81.035 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -92.632 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1234.619107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.619107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.966914 (E_RNA) where: Base-Base interactions energy: -891.487 where: short stacking energy: -356.182 Base-Backbone interact. energy: -0.763 local terms energy: -344.716764 where: bonds (distance) C4'-P energy: -64.407 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -106.861 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1564.332235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.332235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.200061 (E_RNA) where: Base-Base interactions energy: -1127.397 where: short stacking energy: -441.832 Base-Backbone interact. energy: -1.235 local terms energy: -436.568334 where: bonds (distance) C4'-P energy: -81.059 bonds (distance) P-C4' energy: -75.333 flat angles C4'-P-C4' energy: -91.848 flat angles P-C4'-P energy: -61.746 tors. eta vs tors. theta energy: -126.583 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1555.930339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.930339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.129643 (E_RNA) where: Base-Base interactions energy: -1126.249 where: short stacking energy: -441.189 Base-Backbone interact. energy: -2.309 local terms energy: -428.571742 where: bonds (distance) C4'-P energy: -77.950 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -88.222 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -125.624 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1497.611166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.611166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.455899 (E_RNA) where: Base-Base interactions energy: -1067.812 where: short stacking energy: -420.627 Base-Backbone interact. energy: -1.726 local terms energy: -428.918686 where: bonds (distance) C4'-P energy: -83.078 bonds (distance) P-C4' energy: -80.359 flat angles C4'-P-C4' energy: -89.047 flat angles P-C4'-P energy: -61.838 tors. eta vs tors. theta energy: -114.597 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1468.572416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.572416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.365252 (E_RNA) where: Base-Base interactions energy: -1062.189 where: short stacking energy: -411.264 Base-Backbone interact. energy: -2.533 local terms energy: -409.643078 where: bonds (distance) C4'-P energy: -72.604 bonds (distance) P-C4' energy: -75.379 flat angles C4'-P-C4' energy: -84.166 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -123.769 Dist. restrs. and SS energy: 5.793 (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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1415.382324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.382324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.239688 (E_RNA) where: Base-Base interactions energy: -1018.681 where: short stacking energy: -417.471 Base-Backbone interact. energy: -0.490 local terms energy: -400.068934 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -73.018 flat angles C4'-P-C4' energy: -90.287 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -116.963 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1369.724551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.724551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.189332 (E_RNA) where: Base-Base interactions energy: -982.743 where: short stacking energy: -394.237 Base-Backbone interact. energy: 2.241 local terms energy: -391.687384 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -119.097 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1357.115464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.115464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.456045 (E_RNA) where: Base-Base interactions energy: -990.201 where: short stacking energy: -396.591 Base-Backbone interact. energy: 4.999 local terms energy: -375.254093 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -77.992 flat angles C4'-P-C4' energy: -79.395 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -102.936 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1267.279054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.279054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.575535 (E_RNA) where: Base-Base interactions energy: -915.964 where: short stacking energy: -355.247 Base-Backbone interact. energy: 0.850 local terms energy: -353.461604 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -73.933 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -89.020 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1298.538167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.538167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.036514 (E_RNA) where: Base-Base interactions energy: -939.689 where: short stacking energy: -376.344 Base-Backbone interact. energy: 0.234 local terms energy: -360.581773 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -73.971 flat angles C4'-P-C4' energy: -78.750 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -105.584 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1233.754740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.754740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.400828 (E_RNA) where: Base-Base interactions energy: -891.789 where: short stacking energy: -351.851 Base-Backbone interact. energy: -0.533 local terms energy: -349.078748 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -84.945 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -98.790 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1570.617457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.617457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.904996 (E_RNA) where: Base-Base interactions energy: -1132.856 where: short stacking energy: -442.029 Base-Backbone interact. energy: 0.235 local terms energy: -438.284099 where: bonds (distance) C4'-P energy: -73.191 bonds (distance) P-C4' energy: -84.966 flat angles C4'-P-C4' energy: -89.906 flat angles P-C4'-P energy: -60.476 tors. eta vs tors. theta energy: -129.745 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1561.853644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.853644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.016296 (E_RNA) where: Base-Base interactions energy: -1120.607 where: short stacking energy: -453.231 Base-Backbone interact. energy: -1.210 local terms energy: -443.199569 where: bonds (distance) C4'-P energy: -77.943 bonds (distance) P-C4' energy: -79.624 flat angles C4'-P-C4' energy: -97.629 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -130.696 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: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1545.603627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.603627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.139632 (E_RNA) where: Base-Base interactions energy: -1108.095 where: short stacking energy: -436.345 Base-Backbone interact. energy: -1.044 local terms energy: -437.000040 where: bonds (distance) C4'-P energy: -89.054 bonds (distance) P-C4' energy: -68.091 flat angles C4'-P-C4' energy: -90.548 flat angles P-C4'-P energy: -67.671 tors. eta vs tors. theta energy: -121.635 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1445.062974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.062974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.139104 (E_RNA) where: Base-Base interactions energy: -1050.111 where: short stacking energy: -427.254 Base-Backbone interact. energy: 0.044 local terms energy: -401.959153 where: bonds (distance) C4'-P energy: -76.976 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -88.797 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -119.714 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1437.199262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.199262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.966651 (E_RNA) where: Base-Base interactions energy: -1035.518 where: short stacking energy: -413.321 Base-Backbone interact. energy: -2.066 local terms energy: -403.383451 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -90.363 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -115.586 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: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1385.388537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.388537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.512217 (E_RNA) where: Base-Base interactions energy: -1003.375 where: short stacking energy: -390.966 Base-Backbone interact. energy: -0.662 local terms energy: -385.475465 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -76.779 flat angles P-C4'-P energy: -61.922 tors. eta vs tors. theta energy: -111.045 Dist. restrs. and SS energy: 4.124 (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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1359.351239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.351239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.456471 (E_RNA) where: Base-Base interactions energy: -963.642 where: short stacking energy: -386.941 Base-Backbone interact. energy: -0.996 local terms energy: -395.818548 where: bonds (distance) C4'-P energy: -64.375 bonds (distance) P-C4' energy: -83.848 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -61.689 tors. eta vs tors. theta energy: -109.481 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: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1272.241155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.241155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.171672 (E_RNA) where: Base-Base interactions energy: -913.546 where: short stacking energy: -382.452 Base-Backbone interact. energy: -0.712 local terms energy: -362.913306 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -76.408 flat angles P-C4'-P energy: -58.729 tors. eta vs tors. theta energy: -97.031 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1252.777645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.777645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.040130 (E_RNA) where: Base-Base interactions energy: -915.316 where: short stacking energy: -357.955 Base-Backbone interact. energy: -0.804 local terms energy: -344.920046 where: bonds (distance) C4'-P energy: -74.195 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -87.299 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1242.799550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.799550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.648946 (E_RNA) where: Base-Base interactions energy: -908.079 where: short stacking energy: -343.836 Base-Backbone interact. energy: 2.201 local terms energy: -339.771717 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -53.141 tors. eta vs tors. theta energy: -98.102 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1585.990471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.990471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.761179 (E_RNA) where: Base-Base interactions energy: -1125.572 where: short stacking energy: -454.796 Base-Backbone interact. energy: -0.435 local terms energy: -460.753431 where: bonds (distance) C4'-P energy: -86.277 bonds (distance) P-C4' energy: -71.957 flat angles C4'-P-C4' energy: -103.002 flat angles P-C4'-P energy: -67.533 tors. eta vs tors. theta energy: -131.984 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1547.867723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.867723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.058976 (E_RNA) where: Base-Base interactions energy: -1110.425 where: short stacking energy: -424.297 Base-Backbone interact. energy: -1.629 local terms energy: -437.004898 where: bonds (distance) C4'-P energy: -81.291 bonds (distance) P-C4' energy: -89.946 flat angles C4'-P-C4' energy: -90.431 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -120.334 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: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1511.528325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.528325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.354961 (E_RNA) where: Base-Base interactions energy: -1084.404 where: short stacking energy: -426.149 Base-Backbone interact. energy: -1.512 local terms energy: -426.438512 where: bonds (distance) C4'-P energy: -78.242 bonds (distance) P-C4' energy: -79.177 flat angles C4'-P-C4' energy: -89.192 flat angles P-C4'-P energy: -59.209 tors. eta vs tors. theta energy: -120.619 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1465.246568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.246568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.265188 (E_RNA) where: Base-Base interactions energy: -1050.539 where: short stacking energy: -429.308 Base-Backbone interact. energy: -0.886 local terms energy: -418.839770 where: bonds (distance) C4'-P energy: -82.190 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -90.778 flat angles P-C4'-P energy: -57.153 tors. eta vs tors. theta energy: -120.127 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1453.223652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.223652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.068348 (E_RNA) where: Base-Base interactions energy: -1042.284 where: short stacking energy: -412.758 Base-Backbone interact. energy: -0.431 local terms energy: -413.353725 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -85.722 flat angles C4'-P-C4' energy: -92.263 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -116.881 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1396.346575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.346575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.123867 (E_RNA) where: Base-Base interactions energy: -1019.029 where: short stacking energy: -397.060 Base-Backbone interact. energy: 1.206 local terms energy: -384.301555 where: bonds (distance) C4'-P energy: -74.125 bonds (distance) P-C4' energy: -74.380 flat angles C4'-P-C4' energy: -80.766 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -97.966 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1328.838850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.838850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.134848 (E_RNA) where: Base-Base interactions energy: -939.127 where: short stacking energy: -366.648 Base-Backbone interact. energy: -1.516 local terms energy: -392.498030 where: bonds (distance) C4'-P energy: -77.226 bonds (distance) P-C4' energy: -71.346 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -57.023 tors. eta vs tors. theta energy: -99.611 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1299.228929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.228929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.171459 (E_RNA) where: Base-Base interactions energy: -935.937 where: short stacking energy: -381.005 Base-Backbone interact. energy: 2.386 local terms energy: -376.620653 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -88.114 flat angles P-C4'-P energy: -58.940 tors. eta vs tors. theta energy: -113.925 Dist. restrs. and SS energy: 10.943 (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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1263.203008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.203008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.501198 (E_RNA) where: Base-Base interactions energy: -921.702 where: short stacking energy: -357.308 Base-Backbone interact. energy: 1.594 local terms energy: -348.393806 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -74.850 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -103.267 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1195.126141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.126141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.787742 (E_RNA) where: Base-Base interactions energy: -862.231 where: short stacking energy: -338.966 Base-Backbone interact. energy: 3.020 local terms energy: -347.576890 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -73.192 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -100.390 Dist. restrs. and SS energy: 11.662 (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: 379 Temperature: 0.900000 Total energy: -1589.372815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.372815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.832720 (E_RNA) where: Base-Base interactions energy: -1146.375 where: short stacking energy: -459.109 Base-Backbone interact. energy: 5.864 local terms energy: -449.321598 where: bonds (distance) C4'-P energy: -76.814 bonds (distance) P-C4' energy: -85.677 flat angles C4'-P-C4' energy: -91.780 flat angles P-C4'-P energy: -68.362 tors. eta vs tors. theta energy: -126.688 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1567.267376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.267376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.143276 (E_RNA) where: Base-Base interactions energy: -1132.754 where: short stacking energy: -444.297 Base-Backbone interact. energy: -1.420 local terms energy: -434.969415 where: bonds (distance) C4'-P energy: -88.345 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -95.581 flat angles P-C4'-P energy: -54.595 tors. eta vs tors. theta energy: -119.784 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1530.248458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.248458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.613682 (E_RNA) where: Base-Base interactions energy: -1099.449 where: short stacking energy: -443.172 Base-Backbone interact. energy: -1.429 local terms energy: -430.735694 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -88.699 flat angles C4'-P-C4' energy: -96.670 flat angles P-C4'-P energy: -65.556 tors. eta vs tors. theta energy: -120.413 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: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1472.154238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.154238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.598648 (E_RNA) where: Base-Base interactions energy: -1069.954 where: short stacking energy: -418.093 Base-Backbone interact. energy: 1.416 local terms energy: -409.061040 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -76.522 flat angles C4'-P-C4' energy: -95.835 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -111.443 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1412.138485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.138485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.513260 (E_RNA) where: Base-Base interactions energy: -1020.960 where: short stacking energy: -407.372 Base-Backbone interact. energy: -0.593 local terms energy: -397.274592 where: bonds (distance) C4'-P energy: -75.739 bonds (distance) P-C4' energy: -78.703 flat angles C4'-P-C4' energy: -84.757 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -114.060 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1381.027085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.027085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.825696 (E_RNA) where: Base-Base interactions energy: -1004.048 where: short stacking energy: -385.841 Base-Backbone interact. energy: 0.679 local terms energy: -381.456295 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -73.061 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -59.339 tors. eta vs tors. theta energy: -104.017 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1331.432980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.432980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.548577 (E_RNA) where: Base-Base interactions energy: -949.535 where: short stacking energy: -386.395 Base-Backbone interact. energy: -1.691 local terms energy: -383.322173 where: bonds (distance) C4'-P energy: -69.282 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -80.904 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -115.596 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1274.286772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.286772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.264421 (E_RNA) where: Base-Base interactions energy: -895.888 where: short stacking energy: -356.285 Base-Backbone interact. energy: 0.233 local terms energy: -380.609251 where: bonds (distance) C4'-P energy: -78.610 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -82.501 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -105.169 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1257.799967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.799967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.059549 (E_RNA) where: Base-Base interactions energy: -916.267 where: short stacking energy: -358.300 Base-Backbone interact. energy: 1.222 local terms energy: -347.014773 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -56.430 tors. eta vs tors. theta energy: -98.760 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1199.821095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.821095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.226669 (E_RNA) where: Base-Base interactions energy: -841.730 where: short stacking energy: -329.909 Base-Backbone interact. energy: 0.424 local terms energy: -366.920711 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -78.616 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -95.951 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1593.300480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.300480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.147518 (E_RNA) where: Base-Base interactions energy: -1150.073 where: short stacking energy: -467.763 Base-Backbone interact. energy: -0.777 local terms energy: -445.297932 where: bonds (distance) C4'-P energy: -75.998 bonds (distance) P-C4' energy: -75.344 flat angles C4'-P-C4' energy: -90.343 flat angles P-C4'-P energy: -69.716 tors. eta vs tors. theta energy: -133.896 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: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1554.071570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.071570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.598111 (E_RNA) where: Base-Base interactions energy: -1111.996 where: short stacking energy: -440.523 Base-Backbone interact. energy: -2.725 local terms energy: -440.876350 where: bonds (distance) C4'-P energy: -73.778 bonds (distance) P-C4' energy: -81.465 flat angles C4'-P-C4' energy: -89.441 flat angles P-C4'-P energy: -65.487 tors. eta vs tors. theta energy: -130.705 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1546.701965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.701965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.105328 (E_RNA) where: Base-Base interactions energy: -1113.152 where: short stacking energy: -442.049 Base-Backbone interact. energy: -2.214 local terms energy: -431.738673 where: bonds (distance) C4'-P energy: -76.746 bonds (distance) P-C4' energy: -75.991 flat angles C4'-P-C4' energy: -91.032 flat angles P-C4'-P energy: -65.514 tors. eta vs tors. theta energy: -122.456 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: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1472.364105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.364105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.358260 (E_RNA) where: Base-Base interactions energy: -1076.840 where: short stacking energy: -409.005 Base-Backbone interact. energy: -2.508 local terms energy: -400.010564 where: bonds (distance) C4'-P energy: -72.966 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -83.242 flat angles P-C4'-P energy: -63.583 tors. eta vs tors. theta energy: -116.816 Dist. restrs. and SS energy: 6.994 (S_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: -1403.952702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.952702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.610035 (E_RNA) where: Base-Base interactions energy: -1006.460 where: short stacking energy: -411.230 Base-Backbone interact. energy: 0.117 local terms energy: -400.267111 where: bonds (distance) C4'-P energy: -72.725 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -90.229 flat angles P-C4'-P energy: -55.293 tors. eta vs tors. theta energy: -110.967 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1369.648993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.648993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.140307 (E_RNA) where: Base-Base interactions energy: -985.488 where: short stacking energy: -389.355 Base-Backbone interact. energy: -1.937 local terms energy: -385.715168 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -82.188 flat angles P-C4'-P energy: -61.505 tors. eta vs tors. theta energy: -107.984 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1303.398239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.398239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.125769 (E_RNA) where: Base-Base interactions energy: -946.784 where: short stacking energy: -381.771 Base-Backbone interact. energy: -1.326 local terms energy: -363.767867 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -71.383 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -50.294 tors. eta vs tors. theta energy: -106.932 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1283.476147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.476147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.179023 (E_RNA) where: Base-Base interactions energy: -923.738 where: short stacking energy: -349.123 Base-Backbone interact. energy: -1.685 local terms energy: -359.756409 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -81.729 flat angles P-C4'-P energy: -63.299 tors. eta vs tors. theta energy: -90.082 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1236.480574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.680922 (E_RNA) where: Base-Base interactions energy: -892.278 where: short stacking energy: -358.762 Base-Backbone interact. energy: 3.257 local terms energy: -352.659957 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -64.670 flat angles C4'-P-C4' energy: -78.678 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -95.213 Dist. restrs. and SS energy: 5.200 (S_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: 380 Temperature: 1.350000 Total energy: -1237.522363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.522363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.011377 (E_RNA) where: Base-Base interactions energy: -877.718 where: short stacking energy: -350.181 Base-Backbone interact. energy: -1.240 local terms energy: -364.053566 where: bonds (distance) C4'-P energy: -71.030 bonds (distance) P-C4' energy: -73.420 flat angles C4'-P-C4' energy: -78.998 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -88.456 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1606.029061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.029061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.204420 (E_RNA) where: Base-Base interactions energy: -1152.467 where: short stacking energy: -452.326 Base-Backbone interact. energy: -1.628 local terms energy: -455.108804 where: bonds (distance) C4'-P energy: -86.616 bonds (distance) P-C4' energy: -85.993 flat angles C4'-P-C4' energy: -96.392 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -131.460 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1585.325554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.325554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.887796 (E_RNA) where: Base-Base interactions energy: -1142.674 where: short stacking energy: -455.000 Base-Backbone interact. energy: -0.094 local terms energy: -445.119573 where: bonds (distance) C4'-P energy: -82.516 bonds (distance) P-C4' energy: -84.659 flat angles C4'-P-C4' energy: -91.781 flat angles P-C4'-P energy: -56.857 tors. eta vs tors. theta energy: -129.307 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1519.487012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.487012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.061720 (E_RNA) where: Base-Base interactions energy: -1087.027 where: short stacking energy: -422.737 Base-Backbone interact. energy: -2.003 local terms energy: -431.031454 where: bonds (distance) C4'-P energy: -74.197 bonds (distance) P-C4' energy: -86.161 flat angles C4'-P-C4' energy: -92.331 flat angles P-C4'-P energy: -58.064 tors. eta vs tors. theta energy: -120.279 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1447.648709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.648709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.014214 (E_RNA) where: Base-Base interactions energy: -1061.501 where: short stacking energy: -412.947 Base-Backbone interact. energy: -0.526 local terms energy: -387.015514 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -74.429 flat angles C4'-P-C4' energy: -87.758 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -112.379 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1443.803768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.803768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.405032 (E_RNA) where: Base-Base interactions energy: -1045.519 where: short stacking energy: -408.909 Base-Backbone interact. energy: -0.659 local terms energy: -405.227171 where: bonds (distance) C4'-P energy: -83.357 bonds (distance) P-C4' energy: -78.878 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -113.150 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1322.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.933052 (E_RNA) where: Base-Base interactions energy: -929.250 where: short stacking energy: -361.942 Base-Backbone interact. energy: -0.971 local terms energy: -399.712473 where: bonds (distance) C4'-P energy: -74.631 bonds (distance) P-C4' energy: -75.010 flat angles C4'-P-C4' energy: -80.083 flat angles P-C4'-P energy: -61.701 tors. eta vs tors. theta energy: -108.288 Dist. restrs. and SS energy: 7.309 (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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1301.729864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.729864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.550161 (E_RNA) where: Base-Base interactions energy: -952.587 where: short stacking energy: -374.967 Base-Backbone interact. energy: -1.171 local terms energy: -349.792089 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -78.138 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -94.996 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: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1288.264363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.264363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.836779 (E_RNA) where: Base-Base interactions energy: -940.998 where: short stacking energy: -375.640 Base-Backbone interact. energy: 2.943 local terms energy: -355.781841 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -63.786 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -52.065 tors. eta vs tors. theta energy: -94.403 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1261.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.513231 (E_RNA) where: Base-Base interactions energy: -898.922 where: short stacking energy: -350.848 Base-Backbone interact. energy: -1.123 local terms energy: -362.468431 where: bonds (distance) C4'-P energy: -70.540 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -50.423 tors. eta vs tors. theta energy: -99.573 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1226.109357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.109357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.323445 (E_RNA) where: Base-Base interactions energy: -891.424 where: short stacking energy: -361.122 Base-Backbone interact. energy: 1.138 local terms energy: -342.037579 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -94.586 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1569.681848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.681848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.505840 (E_RNA) where: Base-Base interactions energy: -1114.400 where: short stacking energy: -444.928 Base-Backbone interact. energy: -1.323 local terms energy: -455.782655 where: bonds (distance) C4'-P energy: -89.393 bonds (distance) P-C4' energy: -79.830 flat angles C4'-P-C4' energy: -92.590 flat angles P-C4'-P energy: -61.663 tors. eta vs tors. theta energy: -132.307 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1558.496838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.496838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.593002 (E_RNA) where: Base-Base interactions energy: -1119.972 where: short stacking energy: -443.123 Base-Backbone interact. energy: -1.344 local terms energy: -440.276862 where: bonds (distance) C4'-P energy: -69.833 bonds (distance) P-C4' energy: -89.773 flat angles C4'-P-C4' energy: -90.619 flat angles P-C4'-P energy: -56.912 tors. eta vs tors. theta energy: -133.139 Dist. restrs. and SS energy: 3.096 (S_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: 382 Temperature: 1.000000 Total energy: -1509.851202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.851202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.437967 (E_RNA) where: Base-Base interactions energy: -1082.284 where: short stacking energy: -433.350 Base-Backbone interact. energy: 0.114 local terms energy: -428.267126 where: bonds (distance) C4'-P energy: -75.309 bonds (distance) P-C4' energy: -78.318 flat angles C4'-P-C4' energy: -94.340 flat angles P-C4'-P energy: -61.557 tors. eta vs tors. theta energy: -118.742 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: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1460.589426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.589426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.305449 (E_RNA) where: Base-Base interactions energy: -1046.244 where: short stacking energy: -414.377 Base-Backbone interact. energy: -1.410 local terms energy: -415.651867 where: bonds (distance) C4'-P energy: -70.675 bonds (distance) P-C4' energy: -76.228 flat angles C4'-P-C4' energy: -89.048 flat angles P-C4'-P energy: -63.294 tors. eta vs tors. theta energy: -116.406 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1414.409975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.409975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.788824 (E_RNA) where: Base-Base interactions energy: -1009.287 where: short stacking energy: -411.471 Base-Backbone interact. energy: 1.116 local terms energy: -409.617789 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -73.823 flat angles C4'-P-C4' energy: -95.892 flat angles P-C4'-P energy: -66.168 tors. eta vs tors. theta energy: -118.449 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1318.966008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.966008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.007350 (E_RNA) where: Base-Base interactions energy: -925.670 where: short stacking energy: -378.130 Base-Backbone interact. energy: -1.025 local terms energy: -398.312570 where: bonds (distance) C4'-P energy: -78.711 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -85.580 flat angles P-C4'-P energy: -52.244 tors. eta vs tors. theta energy: -114.653 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1332.916143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.916143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.498536 (E_RNA) where: Base-Base interactions energy: -981.787 where: short stacking energy: -380.504 Base-Backbone interact. energy: 0.670 local terms energy: -353.381474 where: bonds (distance) C4'-P energy: -65.814 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -73.369 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -109.658 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1286.614896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.614896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.546193 (E_RNA) where: Base-Base interactions energy: -927.895 where: short stacking energy: -368.345 Base-Backbone interact. energy: 1.759 local terms energy: -366.410261 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -80.376 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -108.686 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1254.154622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.154622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.297020 (E_RNA) where: Base-Base interactions energy: -899.065 where: short stacking energy: -353.429 Base-Backbone interact. energy: -1.602 local terms energy: -363.630169 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -78.189 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -103.984 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1211.929327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.929327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.080366 (E_RNA) where: Base-Base interactions energy: -892.227 where: short stacking energy: -338.775 Base-Backbone interact. energy: -0.340 local terms energy: -328.513487 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -60.484 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -89.536 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1580.507921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.507921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.574534 (E_RNA) where: Base-Base interactions energy: -1137.604 where: short stacking energy: -458.748 Base-Backbone interact. energy: 1.439 local terms energy: -446.408854 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -83.570 flat angles C4'-P-C4' energy: -89.483 flat angles P-C4'-P energy: -67.791 tors. eta vs tors. theta energy: -132.747 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1555.918100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.918100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.034793 (E_RNA) where: Base-Base interactions energy: -1111.849 where: short stacking energy: -437.965 Base-Backbone interact. energy: -1.293 local terms energy: -444.892007 where: bonds (distance) C4'-P energy: -84.038 bonds (distance) P-C4' energy: -77.276 flat angles C4'-P-C4' energy: -97.131 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -133.443 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1524.538930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.538930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.251034 (E_RNA) where: Base-Base interactions energy: -1095.556 where: short stacking energy: -434.724 Base-Backbone interact. energy: -1.032 local terms energy: -428.663401 where: bonds (distance) C4'-P energy: -76.117 bonds (distance) P-C4' energy: -73.808 flat angles C4'-P-C4' energy: -91.050 flat angles P-C4'-P energy: -71.110 tors. eta vs tors. theta energy: -116.578 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1398.502068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.502068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.145927 (E_RNA) where: Base-Base interactions energy: -1003.270 where: short stacking energy: -413.742 Base-Backbone interact. energy: -1.608 local terms energy: -396.267588 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -76.031 flat angles C4'-P-C4' energy: -95.536 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -112.695 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1423.408466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.408466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.487623 (E_RNA) where: Base-Base interactions energy: -1023.708 where: short stacking energy: -412.127 Base-Backbone interact. energy: -1.585 local terms energy: -402.194822 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -77.020 flat angles C4'-P-C4' energy: -94.938 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -117.617 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1335.478882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.478882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.553653 (E_RNA) where: Base-Base interactions energy: -954.927 where: short stacking energy: -380.777 Base-Backbone interact. energy: 0.157 local terms energy: -381.783878 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -73.165 flat angles C4'-P-C4' energy: -85.986 flat angles P-C4'-P energy: -48.049 tors. eta vs tors. theta energy: -104.850 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1333.413911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.413911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.333839 (E_RNA) where: Base-Base interactions energy: -950.899 where: short stacking energy: -372.955 Base-Backbone interact. energy: -2.540 local terms energy: -381.895515 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -74.849 flat angles C4'-P-C4' energy: -85.560 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -106.642 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1278.023768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.023768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.682948 (E_RNA) where: Base-Base interactions energy: -927.798 where: short stacking energy: -376.801 Base-Backbone interact. energy: -1.803 local terms energy: -351.511456 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -73.135 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -106.380 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1241.687930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.687930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.892039 (E_RNA) where: Base-Base interactions energy: -922.681 where: short stacking energy: -368.573 Base-Backbone interact. energy: 2.085 local terms energy: -327.296137 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -47.759 tors. eta vs tors. theta energy: -92.508 Dist. restrs. and SS energy: 6.204 (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: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1215.006366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.006366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.366648 (E_RNA) where: Base-Base interactions energy: -880.200 where: short stacking energy: -355.669 Base-Backbone interact. energy: -0.573 local terms energy: -340.593466 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -81.492 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -94.224 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1587.864210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.864210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.068368 (E_RNA) where: Base-Base interactions energy: -1149.692 where: short stacking energy: -458.693 Base-Backbone interact. energy: -0.578 local terms energy: -441.798979 where: bonds (distance) C4'-P energy: -73.904 bonds (distance) P-C4' energy: -78.726 flat angles C4'-P-C4' energy: -97.173 flat angles P-C4'-P energy: -62.136 tors. eta vs tors. theta energy: -129.859 Dist. restrs. and SS energy: 4.204 (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: 384 Temperature: 0.950000 Total energy: -1559.353136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.353136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.484976 (E_RNA) where: Base-Base interactions energy: -1128.198 where: short stacking energy: -451.335 Base-Backbone interact. energy: 0.807 local terms energy: -434.094460 where: bonds (distance) C4'-P energy: -76.168 bonds (distance) P-C4' energy: -75.672 flat angles C4'-P-C4' energy: -99.220 flat angles P-C4'-P energy: -57.549 tors. eta vs tors. theta energy: -125.485 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1505.053888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.053888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.768876 (E_RNA) where: Base-Base interactions energy: -1093.902 where: short stacking energy: -429.563 Base-Backbone interact. energy: -3.029 local terms energy: -408.838043 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -86.150 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -127.846 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: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1389.923102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.923102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.272371 (E_RNA) where: Base-Base interactions energy: -971.846 where: short stacking energy: -405.930 Base-Backbone interact. energy: -0.273 local terms energy: -422.153824 where: bonds (distance) C4'-P energy: -81.317 bonds (distance) P-C4' energy: -79.974 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -62.892 tors. eta vs tors. theta energy: -111.606 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1442.819986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.819986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.042097 (E_RNA) where: Base-Base interactions energy: -1055.795 where: short stacking energy: -408.059 Base-Backbone interact. energy: 0.674 local terms energy: -391.920891 where: bonds (distance) C4'-P energy: -75.294 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -79.918 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -116.431 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1363.438590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.438590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.289422 (E_RNA) where: Base-Base interactions energy: -957.347 where: short stacking energy: -391.653 Base-Backbone interact. energy: 2.667 local terms energy: -410.609597 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -84.023 flat angles C4'-P-C4' energy: -84.567 flat angles P-C4'-P energy: -56.531 tors. eta vs tors. theta energy: -111.733 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1321.605903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.605903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.944770 (E_RNA) where: Base-Base interactions energy: -936.698 where: short stacking energy: -382.213 Base-Backbone interact. energy: -0.964 local terms energy: -389.283535 where: bonds (distance) C4'-P energy: -73.962 bonds (distance) P-C4' energy: -77.313 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -103.904 Dist. restrs. and SS energy: 5.339 (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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1315.259559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.259559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.420840 (E_RNA) where: Base-Base interactions energy: -940.976 where: short stacking energy: -375.548 Base-Backbone interact. energy: -0.146 local terms energy: -377.299213 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -78.870 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -109.461 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1234.940958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.940958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.938119 (E_RNA) where: Base-Base interactions energy: -883.014 where: short stacking energy: -342.894 Base-Backbone interact. energy: 0.588 local terms energy: -358.511948 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -77.423 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -94.299 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1243.957308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.957308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.916209 (E_RNA) where: Base-Base interactions energy: -909.070 where: short stacking energy: -355.011 Base-Backbone interact. energy: -2.761 local terms energy: -336.085013 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -50.991 tors. eta vs tors. theta energy: -90.784 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1597.073484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.073484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.746175 (E_RNA) where: Base-Base interactions energy: -1148.530 where: short stacking energy: -465.452 Base-Backbone interact. energy: 0.202 local terms energy: -451.417857 where: bonds (distance) C4'-P energy: -78.028 bonds (distance) P-C4' energy: -86.746 flat angles C4'-P-C4' energy: -100.782 flat angles P-C4'-P energy: -50.429 tors. eta vs tors. theta energy: -135.433 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1570.453182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.453182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.443521 (E_RNA) where: Base-Base interactions energy: -1129.328 where: short stacking energy: -456.141 Base-Backbone interact. energy: 0.087 local terms energy: -444.202493 where: bonds (distance) C4'-P energy: -77.730 bonds (distance) P-C4' energy: -73.587 flat angles C4'-P-C4' energy: -100.594 flat angles P-C4'-P energy: -54.871 tors. eta vs tors. theta energy: -137.421 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1522.653428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.653428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.350445 (E_RNA) where: Base-Base interactions energy: -1075.423 where: short stacking energy: -425.609 Base-Backbone interact. energy: -3.068 local terms energy: -444.859175 where: bonds (distance) C4'-P energy: -87.909 bonds (distance) P-C4' energy: -84.668 flat angles C4'-P-C4' energy: -92.105 flat angles P-C4'-P energy: -62.745 tors. eta vs tors. theta energy: -117.432 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1465.725602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.725602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.028330 (E_RNA) where: Base-Base interactions energy: -1049.860 where: short stacking energy: -433.744 Base-Backbone interact. energy: 3.134 local terms energy: -420.301955 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -70.982 flat angles C4'-P-C4' energy: -86.144 flat angles P-C4'-P energy: -63.876 tors. eta vs tors. theta energy: -127.752 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1364.389980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.389980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.280466 (E_RNA) where: Base-Base interactions energy: -979.336 where: short stacking energy: -380.043 Base-Backbone interact. energy: -1.774 local terms energy: -389.170529 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -78.899 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -102.968 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1360.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.878573 (E_RNA) where: Base-Base interactions energy: -986.141 where: short stacking energy: -404.451 Base-Backbone interact. energy: -0.091 local terms energy: -376.646993 where: bonds (distance) C4'-P energy: -68.628 bonds (distance) P-C4' energy: -75.914 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -106.166 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1338.681739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.681739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.415644 (E_RNA) where: Base-Base interactions energy: -947.633 where: short stacking energy: -376.106 Base-Backbone interact. energy: -0.379 local terms energy: -395.403205 where: bonds (distance) C4'-P energy: -73.540 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -56.542 tors. eta vs tors. theta energy: -115.756 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1267.083361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.083361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.050915 (E_RNA) where: Base-Base interactions energy: -924.581 where: short stacking energy: -349.182 Base-Backbone interact. energy: -1.226 local terms energy: -345.880403 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -90.016 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1236.983852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.983852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.232484 (E_RNA) where: Base-Base interactions energy: -855.783 where: short stacking energy: -344.754 Base-Backbone interact. energy: 4.199 local terms energy: -392.939814 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -77.347 flat angles C4'-P-C4' energy: -84.100 flat angles P-C4'-P energy: -58.372 tors. eta vs tors. theta energy: -103.003 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1235.662312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.662312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.904952 (E_RNA) where: Base-Base interactions energy: -885.396 where: short stacking energy: -346.921 Base-Backbone interact. energy: -0.924 local terms energy: -350.584211 where: bonds (distance) C4'-P energy: -65.834 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -79.066 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -96.821 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1597.126067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.126067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.351151 (E_RNA) where: Base-Base interactions energy: -1140.326 where: short stacking energy: -465.531 Base-Backbone interact. energy: 0.662 local terms energy: -460.687411 where: bonds (distance) C4'-P energy: -80.927 bonds (distance) P-C4' energy: -80.056 flat angles C4'-P-C4' energy: -94.117 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: -141.046 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1570.214541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.214541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.146605 (E_RNA) where: Base-Base interactions energy: -1133.931 where: short stacking energy: -435.817 Base-Backbone interact. energy: 0.140 local terms energy: -440.355141 where: bonds (distance) C4'-P energy: -74.179 bonds (distance) P-C4' energy: -78.579 flat angles C4'-P-C4' energy: -95.193 flat angles P-C4'-P energy: -65.762 tors. eta vs tors. theta energy: -126.642 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1474.314041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.314041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.605340 (E_RNA) where: Base-Base interactions energy: -1047.958 where: short stacking energy: -417.505 Base-Backbone interact. energy: -0.281 local terms energy: -427.365738 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -80.503 flat angles C4'-P-C4' energy: -88.028 flat angles P-C4'-P energy: -54.643 tors. eta vs tors. theta energy: -130.610 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: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1475.921845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.921845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.640027 (E_RNA) where: Base-Base interactions energy: -1045.307 where: short stacking energy: -423.115 Base-Backbone interact. energy: 0.481 local terms energy: -432.813755 where: bonds (distance) C4'-P energy: -79.045 bonds (distance) P-C4' energy: -79.898 flat angles C4'-P-C4' energy: -92.536 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -117.933 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1385.936532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.936532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.471247 (E_RNA) where: Base-Base interactions energy: -997.421 where: short stacking energy: -405.274 Base-Backbone interact. energy: -1.212 local terms energy: -389.837926 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -90.673 flat angles P-C4'-P energy: -57.219 tors. eta vs tors. theta energy: -113.161 Dist. restrs. and SS energy: 2.535 (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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1348.669793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.669793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.722622 (E_RNA) where: Base-Base interactions energy: -968.326 where: short stacking energy: -395.205 Base-Backbone interact. energy: -0.611 local terms energy: -386.784845 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -82.453 flat angles C4'-P-C4' energy: -81.085 flat angles P-C4'-P energy: -56.360 tors. eta vs tors. theta energy: -102.908 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1331.260111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.260111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.953769 (E_RNA) where: Base-Base interactions energy: -968.866 where: short stacking energy: -397.570 Base-Backbone interact. energy: 0.488 local terms energy: -371.576085 where: bonds (distance) C4'-P energy: -69.281 bonds (distance) P-C4' energy: -70.983 flat angles C4'-P-C4' energy: -79.732 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -101.554 Dist. restrs. and SS energy: 8.694 (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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1290.629201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.629201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.012560 (E_RNA) where: Base-Base interactions energy: -922.362 where: short stacking energy: -369.096 Base-Backbone interact. energy: -0.550 local terms energy: -374.100298 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -78.216 flat angles C4'-P-C4' energy: -79.263 flat angles P-C4'-P energy: -53.702 tors. eta vs tors. theta energy: -103.379 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1250.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.698835 (E_RNA) where: Base-Base interactions energy: -907.989 where: short stacking energy: -360.492 Base-Backbone interact. energy: -0.906 local terms energy: -345.803796 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -99.816 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1204.434931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.434931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.049103 (E_RNA) where: Base-Base interactions energy: -876.094 where: short stacking energy: -327.683 Base-Backbone interact. energy: -1.111 local terms energy: -334.843971 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -80.308 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -99.668 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1607.887779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.887779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.256976 (E_RNA) where: Base-Base interactions energy: -1146.159 where: short stacking energy: -469.728 Base-Backbone interact. energy: 1.047 local terms energy: -469.145166 where: bonds (distance) C4'-P energy: -88.770 bonds (distance) P-C4' energy: -89.263 flat angles C4'-P-C4' energy: -94.157 flat angles P-C4'-P energy: -62.860 tors. eta vs tors. theta energy: -134.095 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1603.402974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.402974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.072643 (E_RNA) where: Base-Base interactions energy: -1145.420 where: short stacking energy: -455.332 Base-Backbone interact. energy: -1.586 local terms energy: -460.065765 where: bonds (distance) C4'-P energy: -81.213 bonds (distance) P-C4' energy: -80.987 flat angles C4'-P-C4' energy: -95.053 flat angles P-C4'-P energy: -69.245 tors. eta vs tors. theta energy: -133.568 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1492.766679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.766679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.409112 (E_RNA) where: Base-Base interactions energy: -1053.905 where: short stacking energy: -429.844 Base-Backbone interact. energy: -1.644 local terms energy: -439.859769 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -81.602 flat angles C4'-P-C4' energy: -93.869 flat angles P-C4'-P energy: -64.678 tors. eta vs tors. theta energy: -132.123 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1429.646613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.646613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.400281 (E_RNA) where: Base-Base interactions energy: -997.097 where: short stacking energy: -402.853 Base-Backbone interact. energy: -0.543 local terms energy: -434.760666 where: bonds (distance) C4'-P energy: -81.445 bonds (distance) P-C4' energy: -80.220 flat angles C4'-P-C4' energy: -93.921 flat angles P-C4'-P energy: -62.262 tors. eta vs tors. theta energy: -116.913 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1454.912483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.912483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.955404 (E_RNA) where: Base-Base interactions energy: -1038.690 where: short stacking energy: -407.289 Base-Backbone interact. energy: 0.720 local terms energy: -417.984595 where: bonds (distance) C4'-P energy: -72.530 bonds (distance) P-C4' energy: -79.469 flat angles C4'-P-C4' energy: -93.987 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -119.259 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1353.434285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.434285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.206474 (E_RNA) where: Base-Base interactions energy: -970.017 where: short stacking energy: -390.359 Base-Backbone interact. energy: -1.592 local terms energy: -386.596983 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -76.977 flat angles C4'-P-C4' energy: -89.419 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -113.235 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1357.919992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.919992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.664783 (E_RNA) where: Base-Base interactions energy: -961.574 where: short stacking energy: -387.500 Base-Backbone interact. energy: -1.042 local terms energy: -402.049047 where: bonds (distance) C4'-P energy: -74.108 bonds (distance) P-C4' energy: -76.905 flat angles C4'-P-C4' energy: -82.565 flat angles P-C4'-P energy: -57.326 tors. eta vs tors. theta energy: -111.145 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1281.263516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.263516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.655277 (E_RNA) where: Base-Base interactions energy: -921.629 where: short stacking energy: -393.424 Base-Backbone interact. energy: -3.035 local terms energy: -360.046888 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -76.207 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -107.092 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1259.555192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.555192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.146481 (E_RNA) where: Base-Base interactions energy: -896.039 where: short stacking energy: -360.226 Base-Backbone interact. energy: -1.989 local terms energy: -366.118076 where: bonds (distance) C4'-P energy: -57.370 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -81.831 flat angles P-C4'-P energy: -59.950 tors. eta vs tors. theta energy: -94.264 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1194.593505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.593505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.514481 (E_RNA) where: Base-Base interactions energy: -889.355 where: short stacking energy: -335.821 Base-Backbone interact. energy: 0.411 local terms energy: -307.570091 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -66.530 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1594.598102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.598102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.997721 (E_RNA) where: Base-Base interactions energy: -1145.368 where: short stacking energy: -455.759 Base-Backbone interact. energy: 1.154 local terms energy: -453.783593 where: bonds (distance) C4'-P energy: -78.123 bonds (distance) P-C4' energy: -94.793 flat angles C4'-P-C4' energy: -92.355 flat angles P-C4'-P energy: -59.609 tors. eta vs tors. theta energy: -128.903 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: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1570.766815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.766815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.589314 (E_RNA) where: Base-Base interactions energy: -1138.931 where: short stacking energy: -459.801 Base-Backbone interact. energy: -0.332 local terms energy: -436.326545 where: bonds (distance) C4'-P energy: -77.930 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -91.684 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -134.022 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1492.897524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.897524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.468393 (E_RNA) where: Base-Base interactions energy: -1068.021 where: short stacking energy: -413.923 Base-Backbone interact. energy: -2.058 local terms energy: -425.389252 where: bonds (distance) C4'-P energy: -76.018 bonds (distance) P-C4' energy: -85.273 flat angles C4'-P-C4' energy: -89.677 flat angles P-C4'-P energy: -54.249 tors. eta vs tors. theta energy: -120.172 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1407.760548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.760548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.423036 (E_RNA) where: Base-Base interactions energy: -1015.512 where: short stacking energy: -407.737 Base-Backbone interact. energy: -0.475 local terms energy: -396.436007 where: bonds (distance) C4'-P energy: -73.317 bonds (distance) P-C4' energy: -71.268 flat angles C4'-P-C4' energy: -83.489 flat angles P-C4'-P energy: -48.583 tors. eta vs tors. theta energy: -119.778 Dist. restrs. and SS energy: 4.662 (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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1437.532274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.532274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.379244 (E_RNA) where: Base-Base interactions energy: -1040.124 where: short stacking energy: -409.283 Base-Backbone interact. energy: -3.656 local terms energy: -394.599374 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -89.868 flat angles P-C4'-P energy: -57.827 tors. eta vs tors. theta energy: -112.932 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: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1345.301772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.301772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.024276 (E_RNA) where: Base-Base interactions energy: -955.629 where: short stacking energy: -370.144 Base-Backbone interact. energy: -0.762 local terms energy: -392.633323 where: bonds (distance) C4'-P energy: -70.439 bonds (distance) P-C4' energy: -79.211 flat angles C4'-P-C4' energy: -83.916 flat angles P-C4'-P energy: -62.515 tors. eta vs tors. theta energy: -96.553 Dist. restrs. and SS energy: 3.723 (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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1340.596257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.596257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.668930 (E_RNA) where: Base-Base interactions energy: -954.886 where: short stacking energy: -386.015 Base-Backbone interact. energy: -0.532 local terms energy: -387.250231 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -74.543 flat angles C4'-P-C4' energy: -78.084 flat angles P-C4'-P energy: -51.805 tors. eta vs tors. theta energy: -107.988 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1285.443078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.443078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.663655 (E_RNA) where: Base-Base interactions energy: -924.582 where: short stacking energy: -382.816 Base-Backbone interact. energy: 1.429 local terms energy: -370.510234 where: bonds (distance) C4'-P energy: -68.323 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -82.834 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -101.765 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1244.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.593936 (E_RNA) where: Base-Base interactions energy: -902.583 where: short stacking energy: -338.919 Base-Backbone interact. energy: -0.769 local terms energy: -345.241409 where: bonds (distance) C4'-P energy: -71.307 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -86.735 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -96.699 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1207.978754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.978754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.322983 (E_RNA) where: Base-Base interactions energy: -896.191 where: short stacking energy: -348.854 Base-Backbone interact. energy: 0.058 local terms energy: -316.190210 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -75.255 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -91.494 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1608.446859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.446859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.878166 (E_RNA) where: Base-Base interactions energy: -1142.427 where: short stacking energy: -451.038 Base-Backbone interact. energy: -1.887 local terms energy: -467.564852 where: bonds (distance) C4'-P energy: -83.250 bonds (distance) P-C4' energy: -91.596 flat angles C4'-P-C4' energy: -96.124 flat angles P-C4'-P energy: -74.912 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 3.431 (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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1559.149845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.149845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.112700 (E_RNA) where: Base-Base interactions energy: -1121.707 where: short stacking energy: -447.156 Base-Backbone interact. energy: -1.092 local terms energy: -439.313971 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -88.209 flat angles C4'-P-C4' energy: -96.503 flat angles P-C4'-P energy: -57.691 tors. eta vs tors. theta energy: -132.190 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1505.958370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.958370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.047618 (E_RNA) where: Base-Base interactions energy: -1089.351 where: short stacking energy: -447.543 Base-Backbone interact. energy: -2.252 local terms energy: -416.444782 where: bonds (distance) C4'-P energy: -83.063 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -87.738 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -120.367 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1500.235483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.235483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.452460 (E_RNA) where: Base-Base interactions energy: -1083.448 where: short stacking energy: -425.368 Base-Backbone interact. energy: -0.739 local terms energy: -417.265796 where: bonds (distance) C4'-P energy: -74.371 bonds (distance) P-C4' energy: -77.153 flat angles C4'-P-C4' energy: -89.260 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -114.121 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1389.741415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.741415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.008898 (E_RNA) where: Base-Base interactions energy: -997.437 where: short stacking energy: -402.524 Base-Backbone interact. energy: -0.325 local terms energy: -396.246980 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -88.506 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -56.036 tors. eta vs tors. theta energy: -109.948 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1362.533186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.533186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.432754 (E_RNA) where: Base-Base interactions energy: -985.002 where: short stacking energy: -385.687 Base-Backbone interact. energy: -1.036 local terms energy: -377.394896 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -88.486 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -115.709 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1322.135969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.135969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.401143 (E_RNA) where: Base-Base interactions energy: -947.392 where: short stacking energy: -378.186 Base-Backbone interact. energy: -2.281 local terms energy: -377.727561 where: bonds (distance) C4'-P energy: -70.898 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -80.473 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -108.227 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1278.099934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.099934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.756033 (E_RNA) where: Base-Base interactions energy: -916.571 where: short stacking energy: -368.748 Base-Backbone interact. energy: 1.795 local terms energy: -366.980155 where: bonds (distance) C4'-P energy: -79.534 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -73.234 flat angles P-C4'-P energy: -50.888 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1249.037969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.037969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.780721 (E_RNA) where: Base-Base interactions energy: -893.777 where: short stacking energy: -342.407 Base-Backbone interact. energy: -0.079 local terms energy: -363.924995 where: bonds (distance) C4'-P energy: -59.784 bonds (distance) P-C4' energy: -69.705 flat angles C4'-P-C4' energy: -83.779 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -91.516 Dist. restrs. and SS energy: 8.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1197.819329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.819329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.425344 (E_RNA) where: Base-Base interactions energy: -845.909 where: short stacking energy: -340.838 Base-Backbone interact. energy: -1.158 local terms energy: -358.358155 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -81.288 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -99.794 Dist. restrs. and SS energy: 7.606 (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: 390 Temperature: 0.900000 Total energy: -1586.845257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.845257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.709419 (E_RNA) where: Base-Base interactions energy: -1139.248 where: short stacking energy: -452.007 Base-Backbone interact. energy: -1.030 local terms energy: -449.431182 where: bonds (distance) C4'-P energy: -76.438 bonds (distance) P-C4' energy: -86.211 flat angles C4'-P-C4' energy: -100.062 flat angles P-C4'-P energy: -57.207 tors. eta vs tors. theta energy: -129.513 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1570.133067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.133067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.038534 (E_RNA) where: Base-Base interactions energy: -1106.970 where: short stacking energy: -441.103 Base-Backbone interact. energy: -2.741 local terms energy: -465.327674 where: bonds (distance) C4'-P energy: -83.886 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -97.345 flat angles P-C4'-P energy: -75.316 tors. eta vs tors. theta energy: -135.148 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1474.916566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.916566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.451592 (E_RNA) where: Base-Base interactions energy: -1054.251 where: short stacking energy: -401.887 Base-Backbone interact. energy: 6.603 local terms energy: -429.043056 where: bonds (distance) C4'-P energy: -83.225 bonds (distance) P-C4' energy: -85.247 flat angles C4'-P-C4' energy: -85.948 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -120.749 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1492.159355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.159355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.429659 (E_RNA) where: Base-Base interactions energy: -1077.371 where: short stacking energy: -438.381 Base-Backbone interact. energy: -1.798 local terms energy: -414.260913 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -84.841 flat angles C4'-P-C4' energy: -91.432 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -115.553 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1444.475574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.475574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.768513 (E_RNA) where: Base-Base interactions energy: -1043.336 where: short stacking energy: -406.155 Base-Backbone interact. energy: -0.644 local terms energy: -400.787912 where: bonds (distance) C4'-P energy: -70.181 bonds (distance) P-C4' energy: -74.894 flat angles C4'-P-C4' energy: -89.495 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -120.628 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1347.752476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.752476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.177215 (E_RNA) where: Base-Base interactions energy: -969.629 where: short stacking energy: -384.782 Base-Backbone interact. energy: -0.281 local terms energy: -386.267414 where: bonds (distance) C4'-P energy: -80.775 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -79.303 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -108.768 Dist. restrs. and SS energy: 8.425 (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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1305.923412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.923412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.272658 (E_RNA) where: Base-Base interactions energy: -945.221 where: short stacking energy: -400.469 Base-Backbone interact. energy: -0.549 local terms energy: -363.503250 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -82.848 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -103.298 Dist. restrs. and SS energy: 3.349 (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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1290.230590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.230590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.824973 (E_RNA) where: Base-Base interactions energy: -937.130 where: short stacking energy: -379.086 Base-Backbone interact. energy: 3.555 local terms energy: -360.250229 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -81.375 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -108.008 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1252.931445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.931445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.868927 (E_RNA) where: Base-Base interactions energy: -915.703 where: short stacking energy: -368.627 Base-Backbone interact. energy: -1.079 local terms energy: -341.086895 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -67.769 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -100.631 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1209.437974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.437974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.455284 (E_RNA) where: Base-Base interactions energy: -880.053 where: short stacking energy: -343.807 Base-Backbone interact. energy: 1.784 local terms energy: -333.185774 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -101.740 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1580.762784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.762784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.424619 (E_RNA) where: Base-Base interactions energy: -1132.591 where: short stacking energy: -444.123 Base-Backbone interact. energy: -0.829 local terms energy: -452.004544 where: bonds (distance) C4'-P energy: -79.713 bonds (distance) P-C4' energy: -82.075 flat angles C4'-P-C4' energy: -95.466 flat angles P-C4'-P energy: -60.240 tors. eta vs tors. theta energy: -134.511 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1558.148927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.148927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.318810 (E_RNA) where: Base-Base interactions energy: -1115.856 where: short stacking energy: -446.326 Base-Backbone interact. energy: -1.649 local terms energy: -443.814478 where: bonds (distance) C4'-P energy: -87.721 bonds (distance) P-C4' energy: -74.323 flat angles C4'-P-C4' energy: -92.036 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -131.354 Dist. restrs. and SS energy: 3.170 (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: 391 Temperature: 1.000000 Total energy: -1482.199200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.199200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.642865 (E_RNA) where: Base-Base interactions energy: -1057.422 where: short stacking energy: -425.194 Base-Backbone interact. energy: -2.817 local terms energy: -425.404290 where: bonds (distance) C4'-P energy: -78.066 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -91.918 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -122.114 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1479.941931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.941931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.606539 (E_RNA) where: Base-Base interactions energy: -1065.721 where: short stacking energy: -409.636 Base-Backbone interact. energy: -1.464 local terms energy: -414.421731 where: bonds (distance) C4'-P energy: -73.037 bonds (distance) P-C4' energy: -73.631 flat angles C4'-P-C4' energy: -90.883 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -118.481 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1393.296287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.296287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.853158 (E_RNA) where: Base-Base interactions energy: -1012.419 where: short stacking energy: -394.238 Base-Backbone interact. energy: -1.240 local terms energy: -383.194625 where: bonds (distance) C4'-P energy: -67.351 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -83.482 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -112.126 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1347.747234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.747234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.493286 (E_RNA) where: Base-Base interactions energy: -960.284 where: short stacking energy: -396.736 Base-Backbone interact. energy: -1.984 local terms energy: -389.225696 where: bonds (distance) C4'-P energy: -72.937 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -85.281 flat angles P-C4'-P energy: -55.549 tors. eta vs tors. theta energy: -109.409 Dist. restrs. and SS energy: 3.746 (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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1329.298672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.298672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.497445 (E_RNA) where: Base-Base interactions energy: -967.740 where: short stacking energy: -375.669 Base-Backbone interact. energy: 0.544 local terms energy: -369.301614 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -77.967 flat angles P-C4'-P energy: -55.687 tors. eta vs tors. theta energy: -100.515 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1291.038383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.038383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.314013 (E_RNA) where: Base-Base interactions energy: -934.593 where: short stacking energy: -369.980 Base-Backbone interact. energy: -1.266 local terms energy: -357.454735 where: bonds (distance) C4'-P energy: -58.707 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -101.507 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1246.165608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.165608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.028272 (E_RNA) where: Base-Base interactions energy: -890.647 where: short stacking energy: -361.108 Base-Backbone interact. energy: 1.003 local terms energy: -358.385202 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -79.544 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -98.720 Dist. restrs. and SS energy: 1.863 (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: 391 Temperature: 1.350000 Total energy: -1222.883479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.883479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.743132 (E_RNA) where: Base-Base interactions energy: -887.820 where: short stacking energy: -368.544 Base-Backbone interact. energy: -3.104 local terms energy: -336.819507 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -89.356 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1592.804285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.804285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.505621 (E_RNA) where: Base-Base interactions energy: -1148.265 where: short stacking energy: -464.696 Base-Backbone interact. energy: -1.720 local terms energy: -447.520696 where: bonds (distance) C4'-P energy: -83.784 bonds (distance) P-C4' energy: -77.425 flat angles C4'-P-C4' energy: -91.887 flat angles P-C4'-P energy: -61.860 tors. eta vs tors. theta energy: -132.565 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1562.259045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.259045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.803445 (E_RNA) where: Base-Base interactions energy: -1128.982 where: short stacking energy: -443.819 Base-Backbone interact. energy: 0.104 local terms energy: -435.925719 where: bonds (distance) C4'-P energy: -76.254 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -95.392 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -132.378 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1509.307673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.307673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.969921 (E_RNA) where: Base-Base interactions energy: -1096.213 where: short stacking energy: -444.116 Base-Backbone interact. energy: -2.328 local terms energy: -411.428447 where: bonds (distance) C4'-P energy: -62.268 bonds (distance) P-C4' energy: -84.732 flat angles C4'-P-C4' energy: -87.197 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -127.867 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: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1491.511448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.511448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.807347 (E_RNA) where: Base-Base interactions energy: -1069.668 where: short stacking energy: -428.580 Base-Backbone interact. energy: -0.925 local terms energy: -423.214188 where: bonds (distance) C4'-P energy: -80.822 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -89.518 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -124.293 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1419.318937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.318937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.131402 (E_RNA) where: Base-Base interactions energy: -1004.618 where: short stacking energy: -393.356 Base-Backbone interact. energy: -2.863 local terms energy: -413.650703 where: bonds (distance) C4'-P energy: -76.606 bonds (distance) P-C4' energy: -80.388 flat angles C4'-P-C4' energy: -82.630 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -120.241 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1352.588888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.588888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.833320 (E_RNA) where: Base-Base interactions energy: -973.935 where: short stacking energy: -397.231 Base-Backbone interact. energy: -0.569 local terms energy: -382.329727 where: bonds (distance) C4'-P energy: -65.625 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -86.087 flat angles P-C4'-P energy: -50.555 tors. eta vs tors. theta energy: -115.874 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1340.668629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.668629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.678636 (E_RNA) where: Base-Base interactions energy: -981.245 where: short stacking energy: -397.150 Base-Backbone interact. energy: 1.123 local terms energy: -368.556265 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -72.299 flat angles C4'-P-C4' energy: -79.387 flat angles P-C4'-P energy: -55.631 tors. eta vs tors. theta energy: -106.259 Dist. restrs. and SS energy: 8.010 (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: 392 Temperature: 1.250000 Total energy: -1263.399069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.399069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.823686 (E_RNA) where: Base-Base interactions energy: -911.994 where: short stacking energy: -367.048 Base-Backbone interact. energy: -0.944 local terms energy: -353.884965 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -78.942 flat angles P-C4'-P energy: -58.720 tors. eta vs tors. theta energy: -98.259 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1253.865061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.865061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.546645 (E_RNA) where: Base-Base interactions energy: -896.434 where: short stacking energy: -354.643 Base-Backbone interact. energy: -0.075 local terms energy: -359.037460 where: bonds (distance) C4'-P energy: -72.907 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -79.596 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -91.088 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1231.562395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.562395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.080485 (E_RNA) where: Base-Base interactions energy: -867.452 where: short stacking energy: -331.362 Base-Backbone interact. energy: -1.281 local terms energy: -368.347066 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -84.205 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -49.291 tors. eta vs tors. theta energy: -92.256 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1575.643370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.643370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.746942 (E_RNA) where: Base-Base interactions energy: -1119.467 where: short stacking energy: -457.856 Base-Backbone interact. energy: -0.462 local terms energy: -458.817364 where: bonds (distance) C4'-P energy: -82.163 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -96.320 flat angles P-C4'-P energy: -67.925 tors. eta vs tors. theta energy: -132.665 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1559.486541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.486541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.817951 (E_RNA) where: Base-Base interactions energy: -1116.325 where: short stacking energy: -446.216 Base-Backbone interact. energy: -1.644 local terms energy: -443.848709 where: bonds (distance) C4'-P energy: -75.080 bonds (distance) P-C4' energy: -84.272 flat angles C4'-P-C4' energy: -92.239 flat angles P-C4'-P energy: -64.136 tors. eta vs tors. theta energy: -128.123 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1485.805767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.413669 (E_RNA) where: Base-Base interactions energy: -1061.680 where: short stacking energy: -424.659 Base-Backbone interact. energy: -0.731 local terms energy: -425.002293 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -81.591 flat angles C4'-P-C4' energy: -97.540 flat angles P-C4'-P energy: -70.635 tors. eta vs tors. theta energy: -112.416 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1486.882103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.882103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.789449 (E_RNA) where: Base-Base interactions energy: -1073.155 where: short stacking energy: -424.059 Base-Backbone interact. energy: -1.619 local terms energy: -413.015479 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -72.683 flat angles C4'-P-C4' energy: -90.218 flat angles P-C4'-P energy: -64.959 tors. eta vs tors. theta energy: -112.183 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1411.746916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.746916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.171982 (E_RNA) where: Base-Base interactions energy: -1027.411 where: short stacking energy: -423.556 Base-Backbone interact. energy: 0.284 local terms energy: -386.606691 where: bonds (distance) C4'-P energy: -68.003 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -78.041 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -118.621 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1341.920677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.920677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.089098 (E_RNA) where: Base-Base interactions energy: -965.625 where: short stacking energy: -387.043 Base-Backbone interact. energy: -2.136 local terms energy: -378.327870 where: bonds (distance) C4'-P energy: -74.643 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -89.382 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -111.549 Dist. restrs. and SS energy: 4.168 (S_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: 393 Temperature: 1.200000 Total energy: -1317.707966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.707966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.955980 (E_RNA) where: Base-Base interactions energy: -969.734 where: short stacking energy: -394.987 Base-Backbone interact. energy: -1.397 local terms energy: -350.824876 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -82.451 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -107.875 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1320.351105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.351105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.619063 (E_RNA) where: Base-Base interactions energy: -952.411 where: short stacking energy: -375.282 Base-Backbone interact. energy: -0.864 local terms energy: -368.344171 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -76.422 flat angles C4'-P-C4' energy: -80.534 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -106.277 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1275.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.985380 (E_RNA) where: Base-Base interactions energy: -930.056 where: short stacking energy: -354.074 Base-Backbone interact. energy: 4.518 local terms energy: -351.447462 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -88.821 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -91.934 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1200.820937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.820937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.778373 (E_RNA) where: Base-Base interactions energy: -884.817 where: short stacking energy: -341.920 Base-Backbone interact. energy: -1.687 local terms energy: -321.274862 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -74.473 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -83.723 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1590.310070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.310070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.255005 (E_RNA) where: Base-Base interactions energy: -1127.381 where: short stacking energy: -467.323 Base-Backbone interact. energy: -0.485 local terms energy: -465.388826 where: bonds (distance) C4'-P energy: -84.986 bonds (distance) P-C4' energy: -80.362 flat angles C4'-P-C4' energy: -100.707 flat angles P-C4'-P energy: -68.392 tors. eta vs tors. theta energy: -130.941 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1568.838459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.838459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.687210 (E_RNA) where: Base-Base interactions energy: -1128.907 where: short stacking energy: -437.211 Base-Backbone interact. energy: -1.183 local terms energy: -441.597878 where: bonds (distance) C4'-P energy: -84.616 bonds (distance) P-C4' energy: -73.743 flat angles C4'-P-C4' energy: -97.289 flat angles P-C4'-P energy: -64.247 tors. eta vs tors. theta energy: -121.703 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1498.492531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.492531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.803126 (E_RNA) where: Base-Base interactions energy: -1077.693 where: short stacking energy: -425.896 Base-Backbone interact. energy: -1.632 local terms energy: -420.477845 where: bonds (distance) C4'-P energy: -80.196 bonds (distance) P-C4' energy: -82.650 flat angles C4'-P-C4' energy: -82.066 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -122.191 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1496.260954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.260954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.996880 (E_RNA) where: Base-Base interactions energy: -1065.753 where: short stacking energy: -416.166 Base-Backbone interact. energy: 0.636 local terms energy: -431.880004 where: bonds (distance) C4'-P energy: -73.519 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -97.394 flat angles P-C4'-P energy: -71.277 tors. eta vs tors. theta energy: -119.265 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1436.340106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.340106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.472796 (E_RNA) where: Base-Base interactions energy: -1033.442 where: short stacking energy: -396.716 Base-Backbone interact. energy: -0.537 local terms energy: -407.319483 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -74.197 flat angles C4'-P-C4' energy: -84.374 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -116.725 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1331.876123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.876123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.000121 (E_RNA) where: Base-Base interactions energy: -951.810 where: short stacking energy: -389.857 Base-Backbone interact. energy: -0.159 local terms energy: -385.031345 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -76.989 flat angles C4'-P-C4' energy: -84.194 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -108.945 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1340.518250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.518250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.301328 (E_RNA) where: Base-Base interactions energy: -959.508 where: short stacking energy: -393.815 Base-Backbone interact. energy: -0.623 local terms energy: -383.170429 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -86.396 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -115.515 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1314.005483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.005483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.453507 (E_RNA) where: Base-Base interactions energy: -947.104 where: short stacking energy: -367.465 Base-Backbone interact. energy: -1.817 local terms energy: -372.531819 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -77.333 flat angles C4'-P-C4' energy: -79.701 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -106.473 Dist. restrs. and SS energy: 7.448 (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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1259.374694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.374694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.309637 (E_RNA) where: Base-Base interactions energy: -930.540 where: short stacking energy: -358.741 Base-Backbone interact. energy: -2.216 local terms energy: -328.553487 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -102.651 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1254.899100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.899100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.880740 (E_RNA) where: Base-Base interactions energy: -923.395 where: short stacking energy: -354.651 Base-Backbone interact. energy: -2.376 local terms energy: -331.109951 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -75.813 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -92.263 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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1577.901175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.901175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.060728 (E_RNA) where: Base-Base interactions energy: -1122.950 where: short stacking energy: -426.125 Base-Backbone interact. energy: -4.114 local terms energy: -454.996316 where: bonds (distance) C4'-P energy: -83.663 bonds (distance) P-C4' energy: -85.381 flat angles C4'-P-C4' energy: -88.081 flat angles P-C4'-P energy: -65.620 tors. eta vs tors. theta energy: -132.252 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1543.367176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.367176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.831721 (E_RNA) where: Base-Base interactions energy: -1104.412 where: short stacking energy: -445.207 Base-Backbone interact. energy: -2.767 local terms energy: -438.652979 where: bonds (distance) C4'-P energy: -68.856 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -98.331 flat angles P-C4'-P energy: -69.833 tors. eta vs tors. theta energy: -130.252 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1488.213038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.213038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.065753 (E_RNA) where: Base-Base interactions energy: -1077.353 where: short stacking energy: -430.775 Base-Backbone interact. energy: -1.237 local terms energy: -410.476298 where: bonds (distance) C4'-P energy: -73.506 bonds (distance) P-C4' energy: -80.245 flat angles C4'-P-C4' energy: -81.984 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -117.879 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1473.360017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.360017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.828749 (E_RNA) where: Base-Base interactions energy: -1054.849 where: short stacking energy: -414.019 Base-Backbone interact. energy: 0.641 local terms energy: -420.870450 where: bonds (distance) C4'-P energy: -76.778 bonds (distance) P-C4' energy: -80.354 flat angles C4'-P-C4' energy: -81.979 flat angles P-C4'-P energy: -59.383 tors. eta vs tors. theta energy: -122.377 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1450.209924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.209924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.156746 (E_RNA) where: Base-Base interactions energy: -1050.731 where: short stacking energy: -439.156 Base-Backbone interact. energy: -1.345 local terms energy: -400.885265 where: bonds (distance) C4'-P energy: -71.541 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -87.357 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -124.009 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1380.595128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.595128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.549852 (E_RNA) where: Base-Base interactions energy: -1005.348 where: short stacking energy: -394.907 Base-Backbone interact. energy: 5.300 local terms energy: -381.501318 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -75.955 flat angles C4'-P-C4' energy: -74.792 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -111.919 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1315.327016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.327016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.412948 (E_RNA) where: Base-Base interactions energy: -929.995 where: short stacking energy: -358.766 Base-Backbone interact. energy: -1.087 local terms energy: -388.330862 where: bonds (distance) C4'-P energy: -83.672 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -86.414 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -96.622 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1291.198248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.198248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.714394 (E_RNA) where: Base-Base interactions energy: -932.889 where: short stacking energy: -368.194 Base-Backbone interact. energy: 1.955 local terms energy: -371.780598 where: bonds (distance) C4'-P energy: -67.240 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -86.903 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -102.014 Dist. restrs. and SS energy: 11.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1278.571477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.571477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.435046 (E_RNA) where: Base-Base interactions energy: -926.762 where: short stacking energy: -377.537 Base-Backbone interact. energy: -1.557 local terms energy: -355.116721 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -55.749 tors. eta vs tors. theta energy: -104.853 Dist. restrs. and SS energy: 4.864 (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: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1282.707856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.707856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.153626 (E_RNA) where: Base-Base interactions energy: -927.429 where: short stacking energy: -368.055 Base-Backbone interact. energy: 1.268 local terms energy: -357.992244 where: bonds (distance) C4'-P energy: -70.350 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -78.540 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -100.895 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1585.724474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.724474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.240002 (E_RNA) where: Base-Base interactions energy: -1130.621 where: short stacking energy: -457.653 Base-Backbone interact. energy: -0.382 local terms energy: -457.237569 where: bonds (distance) C4'-P energy: -85.538 bonds (distance) P-C4' energy: -88.309 flat angles C4'-P-C4' energy: -94.501 flat angles P-C4'-P energy: -59.683 tors. eta vs tors. theta energy: -129.205 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1540.825627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.825627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.566449 (E_RNA) where: Base-Base interactions energy: -1101.457 where: short stacking energy: -439.557 Base-Backbone interact. energy: 1.252 local terms energy: -442.361885 where: bonds (distance) C4'-P energy: -85.234 bonds (distance) P-C4' energy: -79.176 flat angles C4'-P-C4' energy: -90.596 flat angles P-C4'-P energy: -62.106 tors. eta vs tors. theta energy: -125.250 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1485.636565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.636565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.773173 (E_RNA) where: Base-Base interactions energy: -1059.142 where: short stacking energy: -415.267 Base-Backbone interact. energy: -1.215 local terms energy: -427.415466 where: bonds (distance) C4'-P energy: -77.255 bonds (distance) P-C4' energy: -88.426 flat angles C4'-P-C4' energy: -91.491 flat angles P-C4'-P energy: -61.308 tors. eta vs tors. theta energy: -108.935 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1481.353297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.353297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.685341 (E_RNA) where: Base-Base interactions energy: -1065.712 where: short stacking energy: -429.782 Base-Backbone interact. energy: -0.898 local terms energy: -416.075651 where: bonds (distance) C4'-P energy: -71.622 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -87.905 flat angles P-C4'-P energy: -58.728 tors. eta vs tors. theta energy: -121.983 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: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1444.679579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.679579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.416703 (E_RNA) where: Base-Base interactions energy: -1053.790 where: short stacking energy: -422.613 Base-Backbone interact. energy: -2.500 local terms energy: -389.126913 where: bonds (distance) C4'-P energy: -62.208 bonds (distance) P-C4' energy: -74.675 flat angles C4'-P-C4' energy: -84.249 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -123.539 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: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1345.872772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.872772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.168032 (E_RNA) where: Base-Base interactions energy: -956.829 where: short stacking energy: -394.782 Base-Backbone interact. energy: -2.383 local terms energy: -390.955896 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -87.287 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -107.275 Dist. restrs. and SS energy: 4.295 (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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1310.776464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.776464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.837360 (E_RNA) where: Base-Base interactions energy: -936.067 where: short stacking energy: -374.508 Base-Backbone interact. energy: 6.368 local terms energy: -384.137806 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -78.893 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -108.338 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1304.879111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.879111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.528128 (E_RNA) where: Base-Base interactions energy: -922.504 where: short stacking energy: -373.208 Base-Backbone interact. energy: -0.265 local terms energy: -386.758993 where: bonds (distance) C4'-P energy: -73.848 bonds (distance) P-C4' energy: -69.942 flat angles C4'-P-C4' energy: -84.432 flat angles P-C4'-P energy: -53.607 tors. eta vs tors. theta energy: -104.930 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1300.645738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.645738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.157389 (E_RNA) where: Base-Base interactions energy: -935.016 where: short stacking energy: -360.244 Base-Backbone interact. energy: -1.042 local terms energy: -368.099446 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -79.724 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -61.784 tors. eta vs tors. theta energy: -96.911 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1221.324014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.324014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.218217 (E_RNA) where: Base-Base interactions energy: -909.515 where: short stacking energy: -358.675 Base-Backbone interact. energy: 0.518 local terms energy: -318.221518 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -83.706 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -98.164 Dist. restrs. and SS energy: 5.894 (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: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1588.554695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.554695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.537263 (E_RNA) where: Base-Base interactions energy: -1141.490 where: short stacking energy: -464.365 Base-Backbone interact. energy: -1.416 local terms energy: -448.631526 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -86.719 flat angles C4'-P-C4' energy: -102.138 flat angles P-C4'-P energy: -60.530 tors. eta vs tors. theta energy: -134.968 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1556.902711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.902711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.434097 (E_RNA) where: Base-Base interactions energy: -1101.012 where: short stacking energy: -439.880 Base-Backbone interact. energy: -1.278 local terms energy: -457.144569 where: bonds (distance) C4'-P energy: -84.194 bonds (distance) P-C4' energy: -83.613 flat angles C4'-P-C4' energy: -99.085 flat angles P-C4'-P energy: -57.148 tors. eta vs tors. theta energy: -133.105 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1485.622317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.622317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.117404 (E_RNA) where: Base-Base interactions energy: -1064.489 where: short stacking energy: -429.324 Base-Backbone interact. energy: -1.050 local terms energy: -421.577422 where: bonds (distance) C4'-P energy: -73.463 bonds (distance) P-C4' energy: -74.355 flat angles C4'-P-C4' energy: -89.226 flat angles P-C4'-P energy: -61.932 tors. eta vs tors. theta energy: -122.601 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1467.543873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.543873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.841776 (E_RNA) where: Base-Base interactions energy: -1063.048 where: short stacking energy: -413.364 Base-Backbone interact. energy: 2.150 local terms energy: -407.943858 where: bonds (distance) C4'-P energy: -65.939 bonds (distance) P-C4' energy: -77.633 flat angles C4'-P-C4' energy: -87.188 flat angles P-C4'-P energy: -64.426 tors. eta vs tors. theta energy: -112.758 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1441.501224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.501224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.554408 (E_RNA) where: Base-Base interactions energy: -1036.186 where: short stacking energy: -405.602 Base-Backbone interact. energy: -2.915 local terms energy: -403.454090 where: bonds (distance) C4'-P energy: -77.381 bonds (distance) P-C4' energy: -75.942 flat angles C4'-P-C4' energy: -82.280 flat angles P-C4'-P energy: -57.954 tors. eta vs tors. theta energy: -109.897 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1351.691727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.691727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.023658 (E_RNA) where: Base-Base interactions energy: -973.865 where: short stacking energy: -404.192 Base-Backbone interact. energy: -1.318 local terms energy: -377.840546 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -68.336 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -59.236 tors. eta vs tors. theta energy: -109.976 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1313.825667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.825667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.471103 (E_RNA) where: Base-Base interactions energy: -942.628 where: short stacking energy: -389.370 Base-Backbone interact. energy: 1.181 local terms energy: -378.023845 where: bonds (distance) C4'-P energy: -65.001 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -81.983 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -107.638 Dist. restrs. and SS energy: 5.645 (S_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: 397 Temperature: 1.250000 Total energy: -1305.150943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.150943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.268661 (E_RNA) where: Base-Base interactions energy: -939.339 where: short stacking energy: -376.257 Base-Backbone interact. energy: 1.409 local terms energy: -368.339502 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -90.714 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -101.350 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: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1298.015185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.377023 (E_RNA) where: Base-Base interactions energy: -930.263 where: short stacking energy: -356.053 Base-Backbone interact. energy: -0.116 local terms energy: -371.997283 where: bonds (distance) C4'-P energy: -63.613 bonds (distance) P-C4' energy: -73.339 flat angles C4'-P-C4' energy: -90.523 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -96.922 Dist. restrs. and SS energy: 4.362 (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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1263.051792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.051792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.751018 (E_RNA) where: Base-Base interactions energy: -903.432 where: short stacking energy: -360.855 Base-Backbone interact. energy: 1.636 local terms energy: -369.955275 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -68.570 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -106.373 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1582.961912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.961912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.904715 (E_RNA) where: Base-Base interactions energy: -1118.170 where: short stacking energy: -453.221 Base-Backbone interact. energy: -0.986 local terms energy: -466.748644 where: bonds (distance) C4'-P energy: -82.322 bonds (distance) P-C4' energy: -82.605 flat angles C4'-P-C4' energy: -92.622 flat angles P-C4'-P energy: -75.467 tors. eta vs tors. theta energy: -133.733 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: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1571.525177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.525177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.839408 (E_RNA) where: Base-Base interactions energy: -1115.916 where: short stacking energy: -437.691 Base-Backbone interact. energy: -2.902 local terms energy: -454.021294 where: bonds (distance) C4'-P energy: -87.209 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -92.452 flat angles P-C4'-P energy: -70.792 tors. eta vs tors. theta energy: -125.886 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1484.583530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.583530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.956712 (E_RNA) where: Base-Base interactions energy: -1065.674 where: short stacking energy: -417.826 Base-Backbone interact. energy: -1.807 local terms energy: -418.592105 where: bonds (distance) C4'-P energy: -78.600 bonds (distance) P-C4' energy: -71.871 flat angles C4'-P-C4' energy: -90.288 flat angles P-C4'-P energy: -60.740 tors. eta vs tors. theta energy: -117.093 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1458.367819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.367819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.125056 (E_RNA) where: Base-Base interactions energy: -1048.291 where: short stacking energy: -409.091 Base-Backbone interact. energy: -0.773 local terms energy: -410.805574 where: bonds (distance) C4'-P energy: -81.108 bonds (distance) P-C4' energy: -65.126 flat angles C4'-P-C4' energy: -85.231 flat angles P-C4'-P energy: -56.773 tors. eta vs tors. theta energy: -122.568 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1381.792935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.792935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.464004 (E_RNA) where: Base-Base interactions energy: -986.459 where: short stacking energy: -389.224 Base-Backbone interact. energy: -3.148 local terms energy: -393.857157 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -80.889 flat angles C4'-P-C4' energy: -89.639 flat angles P-C4'-P energy: -57.284 tors. eta vs tors. theta energy: -102.050 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1382.900373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.900373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.996799 (E_RNA) where: Base-Base interactions energy: -1014.769 where: short stacking energy: -391.117 Base-Backbone interact. energy: -0.954 local terms energy: -368.311906 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -71.766 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -104.435 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1331.935689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.935689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.752414 (E_RNA) where: Base-Base interactions energy: -950.713 where: short stacking energy: -381.898 Base-Backbone interact. energy: 1.081 local terms energy: -388.194389 where: bonds (distance) C4'-P energy: -69.709 bonds (distance) P-C4' energy: -78.895 flat angles C4'-P-C4' energy: -86.220 flat angles P-C4'-P energy: -48.906 tors. eta vs tors. theta energy: -104.465 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1293.434222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.434222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.434290 (E_RNA) where: Base-Base interactions energy: -934.489 where: short stacking energy: -381.081 Base-Backbone interact. energy: -0.579 local terms energy: -360.366000 where: bonds (distance) C4'-P energy: -68.338 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -79.278 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -105.872 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1282.341742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.341742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.756280 (E_RNA) where: Base-Base interactions energy: -929.047 where: short stacking energy: -356.104 Base-Backbone interact. energy: -1.284 local terms energy: -353.425068 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -65.695 flat angles C4'-P-C4' energy: -79.499 flat angles P-C4'-P energy: -59.133 tors. eta vs tors. theta energy: -93.387 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1265.776988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.776988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.951423 (E_RNA) where: Base-Base interactions energy: -913.006 where: short stacking energy: -357.074 Base-Backbone interact. energy: -0.277 local terms energy: -360.668591 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -94.973 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1580.525390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.525390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.565739 (E_RNA) where: Base-Base interactions energy: -1126.733 where: short stacking energy: -437.793 Base-Backbone interact. energy: 1.242 local terms energy: -457.075254 where: bonds (distance) C4'-P energy: -81.672 bonds (distance) P-C4' energy: -85.728 flat angles C4'-P-C4' energy: -95.524 flat angles P-C4'-P energy: -63.601 tors. eta vs tors. theta energy: -130.550 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1561.458240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.458240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.796548 (E_RNA) where: Base-Base interactions energy: -1134.563 where: short stacking energy: -455.777 Base-Backbone interact. energy: 1.169 local terms energy: -432.401814 where: bonds (distance) C4'-P energy: -69.314 bonds (distance) P-C4' energy: -85.538 flat angles C4'-P-C4' energy: -89.056 flat angles P-C4'-P energy: -62.807 tors. eta vs tors. theta energy: -125.686 Dist. restrs. and SS energy: 4.338 (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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1496.355465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.355465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.853288 (E_RNA) where: Base-Base interactions energy: -1072.411 where: short stacking energy: -428.384 Base-Backbone interact. energy: -2.546 local terms energy: -421.896585 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -79.646 flat angles C4'-P-C4' energy: -87.611 flat angles P-C4'-P energy: -65.153 tors. eta vs tors. theta energy: -116.521 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1464.037090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.037090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.732874 (E_RNA) where: Base-Base interactions energy: -1038.906 where: short stacking energy: -410.623 Base-Backbone interact. energy: -0.599 local terms energy: -425.228038 where: bonds (distance) C4'-P energy: -79.423 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -89.942 flat angles P-C4'-P energy: -65.092 tors. eta vs tors. theta energy: -115.500 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1377.404608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.404608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.049870 (E_RNA) where: Base-Base interactions energy: -1009.162 where: short stacking energy: -403.236 Base-Backbone interact. energy: -1.275 local terms energy: -371.612074 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -61.202 tors. eta vs tors. theta energy: -103.168 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1409.538126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.538126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.423466 (E_RNA) where: Base-Base interactions energy: -1014.465 where: short stacking energy: -387.930 Base-Backbone interact. energy: -1.443 local terms energy: -394.887871 where: bonds (distance) C4'-P energy: -80.377 bonds (distance) P-C4' energy: -72.720 flat angles C4'-P-C4' energy: -86.140 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -105.047 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1315.275017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.275017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.662071 (E_RNA) where: Base-Base interactions energy: -952.342 where: short stacking energy: -369.047 Base-Backbone interact. energy: 0.458 local terms energy: -364.777898 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -74.325 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -98.903 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1285.252911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.252911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.487588 (E_RNA) where: Base-Base interactions energy: -958.602 where: short stacking energy: -378.265 Base-Backbone interact. energy: -0.202 local terms energy: -327.683002 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -51.242 tors. eta vs tors. theta energy: -96.825 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1258.939147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.939147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.282113 (E_RNA) where: Base-Base interactions energy: -940.331 where: short stacking energy: -366.223 Base-Backbone interact. energy: -2.157 local terms energy: -321.794370 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -76.688 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -100.736 Dist. restrs. and SS energy: 5.343 (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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1249.316542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.316542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.794606 (E_RNA) where: Base-Base interactions energy: -905.436 where: short stacking energy: -363.089 Base-Backbone interact. energy: -0.692 local terms energy: -347.666437 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -81.315 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -97.232 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1582.483194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.483194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.730021 (E_RNA) where: Base-Base interactions energy: -1128.275 where: short stacking energy: -456.117 Base-Backbone interact. energy: 3.259 local terms energy: -457.714629 where: bonds (distance) C4'-P energy: -83.704 bonds (distance) P-C4' energy: -83.143 flat angles C4'-P-C4' energy: -101.006 flat angles P-C4'-P energy: -62.606 tors. eta vs tors. theta energy: -127.255 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1548.801945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.801945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.695197 (E_RNA) where: Base-Base interactions energy: -1121.854 where: short stacking energy: -457.125 Base-Backbone interact. energy: -0.190 local terms energy: -428.651003 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -89.798 flat angles P-C4'-P energy: -67.061 tors. eta vs tors. theta energy: -128.891 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1505.369260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.369260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.257498 (E_RNA) where: Base-Base interactions energy: -1089.076 where: short stacking energy: -442.585 Base-Backbone interact. energy: -0.474 local terms energy: -419.707276 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -88.657 flat angles C4'-P-C4' energy: -85.785 flat angles P-C4'-P energy: -61.656 tors. eta vs tors. theta energy: -119.508 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1464.220481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.220481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.246546 (E_RNA) where: Base-Base interactions energy: -1060.021 where: short stacking energy: -427.866 Base-Backbone interact. energy: 1.277 local terms energy: -406.502210 where: bonds (distance) C4'-P energy: -71.843 bonds (distance) P-C4' energy: -79.830 flat angles C4'-P-C4' energy: -85.161 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -118.402 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1434.929799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.929799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.019114 (E_RNA) where: Base-Base interactions energy: -1032.857 where: short stacking energy: -407.677 Base-Backbone interact. energy: 0.558 local terms energy: -403.720781 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -80.977 flat angles C4'-P-C4' energy: -89.538 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -109.833 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1384.430083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.430083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.148176 (E_RNA) where: Base-Base interactions energy: -1010.162 where: short stacking energy: -392.392 Base-Backbone interact. energy: -0.633 local terms energy: -375.352777 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -60.476 tors. eta vs tors. theta energy: -106.543 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1321.291808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.291808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.551686 (E_RNA) where: Base-Base interactions energy: -947.162 where: short stacking energy: -375.081 Base-Backbone interact. energy: -0.883 local terms energy: -374.506558 where: bonds (distance) C4'-P energy: -74.857 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -81.969 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -103.296 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1290.156494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.156494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.553889 (E_RNA) where: Base-Base interactions energy: -921.493 where: short stacking energy: -365.353 Base-Backbone interact. energy: -0.164 local terms energy: -370.896905 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -65.110 flat angles C4'-P-C4' energy: -83.231 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -90.848 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1246.034878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.034878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.651704 (E_RNA) where: Base-Base interactions energy: -918.277 where: short stacking energy: -359.997 Base-Backbone interact. energy: -1.308 local terms energy: -331.067037 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -79.295 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -93.084 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1226.934601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.934601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.702509 (E_RNA) where: Base-Base interactions energy: -913.135 where: short stacking energy: -358.374 Base-Backbone interact. energy: -0.319 local terms energy: -317.475610 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -70.571 flat angles P-C4'-P energy: -50.375 tors. eta vs tors. theta energy: -87.178 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1588.629872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.629872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.480211 (E_RNA) where: Base-Base interactions energy: -1141.646 where: short stacking energy: -455.629 Base-Backbone interact. energy: 1.336 local terms energy: -449.170342 where: bonds (distance) C4'-P energy: -78.942 bonds (distance) P-C4' energy: -79.516 flat angles C4'-P-C4' energy: -99.235 flat angles P-C4'-P energy: -65.921 tors. eta vs tors. theta energy: -125.556 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1547.370685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.370685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.027455 (E_RNA) where: Base-Base interactions energy: -1100.556 where: short stacking energy: -442.876 Base-Backbone interact. energy: -0.798 local terms energy: -449.673093 where: bonds (distance) C4'-P energy: -78.962 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -100.649 flat angles P-C4'-P energy: -66.632 tors. eta vs tors. theta energy: -125.039 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1520.628539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.628539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.159413 (E_RNA) where: Base-Base interactions energy: -1076.317 where: short stacking energy: -436.909 Base-Backbone interact. energy: -1.037 local terms energy: -446.805792 where: bonds (distance) C4'-P energy: -78.237 bonds (distance) P-C4' energy: -86.429 flat angles C4'-P-C4' energy: -98.528 flat angles P-C4'-P energy: -59.716 tors. eta vs tors. theta energy: -123.896 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1479.862716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.862716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.714998 (E_RNA) where: Base-Base interactions energy: -1069.805 where: short stacking energy: -420.767 Base-Backbone interact. energy: 0.293 local terms energy: -411.203611 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -72.571 flat angles C4'-P-C4' energy: -86.166 flat angles P-C4'-P energy: -66.919 tors. eta vs tors. theta energy: -116.783 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1457.014600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.014600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.647459 (E_RNA) where: Base-Base interactions energy: -1035.677 where: short stacking energy: -382.731 Base-Backbone interact. energy: 4.269 local terms energy: -426.239280 where: bonds (distance) C4'-P energy: -78.653 bonds (distance) P-C4' energy: -79.921 flat angles C4'-P-C4' energy: -92.355 flat angles P-C4'-P energy: -61.486 tors. eta vs tors. theta energy: -113.824 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1357.184879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.184879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.915640 (E_RNA) where: Base-Base interactions energy: -982.930 where: short stacking energy: -395.882 Base-Backbone interact. energy: -0.048 local terms energy: -374.937527 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -109.619 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1355.959693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.959693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.876320 (E_RNA) where: Base-Base interactions energy: -969.985 where: short stacking energy: -365.530 Base-Backbone interact. energy: -1.167 local terms energy: -387.724545 where: bonds (distance) C4'-P energy: -73.682 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -86.776 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -107.518 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1279.815663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.815663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.790931 (E_RNA) where: Base-Base interactions energy: -907.746 where: short stacking energy: -368.786 Base-Backbone interact. energy: -1.420 local terms energy: -377.625166 where: bonds (distance) C4'-P energy: -68.848 bonds (distance) P-C4' energy: -73.801 flat angles C4'-P-C4' energy: -80.268 flat angles P-C4'-P energy: -56.447 tors. eta vs tors. theta energy: -98.260 Dist. restrs. and SS energy: 6.975 (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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1254.747443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.747443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.230918 (E_RNA) where: Base-Base interactions energy: -893.507 where: short stacking energy: -346.966 Base-Backbone interact. energy: -0.834 local terms energy: -361.889875 where: bonds (distance) C4'-P energy: -72.289 bonds (distance) P-C4' energy: -66.872 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -91.851 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1216.759376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.759376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.016745 (E_RNA) where: Base-Base interactions energy: -867.743 where: short stacking energy: -329.977 Base-Backbone interact. energy: 2.495 local terms energy: -353.768264 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -76.097 flat angles P-C4'-P energy: -49.810 tors. eta vs tors. theta energy: -93.887 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1585.866673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.866673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.983333 (E_RNA) where: Base-Base interactions energy: -1138.822 where: short stacking energy: -460.751 Base-Backbone interact. energy: -1.629 local terms energy: -446.532068 where: bonds (distance) C4'-P energy: -75.666 bonds (distance) P-C4' energy: -91.292 flat angles C4'-P-C4' energy: -90.921 flat angles P-C4'-P energy: -64.579 tors. eta vs tors. theta energy: -124.074 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: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1544.725805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.725805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.221840 (E_RNA) where: Base-Base interactions energy: -1100.295 where: short stacking energy: -454.454 Base-Backbone interact. energy: -0.562 local terms energy: -448.365199 where: bonds (distance) C4'-P energy: -88.833 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -96.942 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -137.032 Dist. restrs. and SS energy: 4.496 (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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1531.885046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.885046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.229960 (E_RNA) where: Base-Base interactions energy: -1100.236 where: short stacking energy: -436.076 Base-Backbone interact. energy: 1.426 local terms energy: -434.420601 where: bonds (distance) C4'-P energy: -68.607 bonds (distance) P-C4' energy: -86.425 flat angles C4'-P-C4' energy: -94.658 flat angles P-C4'-P energy: -59.457 tors. eta vs tors. theta energy: -125.273 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1455.354123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.354123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.860673 (E_RNA) where: Base-Base interactions energy: -1050.161 where: short stacking energy: -418.421 Base-Backbone interact. energy: -1.920 local terms energy: -408.779600 where: bonds (distance) C4'-P energy: -72.344 bonds (distance) P-C4' energy: -80.168 flat angles C4'-P-C4' energy: -84.759 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -115.412 Dist. restrs. and SS energy: 5.507 (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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1430.585326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.585326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.412186 (E_RNA) where: Base-Base interactions energy: -1049.393 where: short stacking energy: -403.501 Base-Backbone interact. energy: 2.820 local terms energy: -384.839192 where: bonds (distance) C4'-P energy: -74.779 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -108.686 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1349.666724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.666724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.412310 (E_RNA) where: Base-Base interactions energy: -963.838 where: short stacking energy: -392.568 Base-Backbone interact. energy: 0.393 local terms energy: -389.966508 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -79.682 flat angles P-C4'-P energy: -61.910 tors. eta vs tors. theta energy: -109.826 Dist. restrs. and SS energy: 3.746 (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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1355.608629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.608629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.308177 (E_RNA) where: Base-Base interactions energy: -992.598 where: short stacking energy: -385.238 Base-Backbone interact. energy: -0.941 local terms energy: -365.769407 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -77.466 flat angles C4'-P-C4' energy: -80.102 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -107.487 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: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1267.650123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.650123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.188976 (E_RNA) where: Base-Base interactions energy: -908.015 where: short stacking energy: -363.713 Base-Backbone interact. energy: -1.490 local terms energy: -364.684197 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -104.075 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1262.241720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.241720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.281096 (E_RNA) where: Base-Base interactions energy: -911.662 where: short stacking energy: -354.858 Base-Backbone interact. energy: 0.738 local terms energy: -352.356488 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -101.011 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1242.258755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.258755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.833968 (E_RNA) where: Base-Base interactions energy: -931.379 where: short stacking energy: -366.372 Base-Backbone interact. energy: 0.708 local terms energy: -316.162455 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -68.153 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -108.111 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1549.926269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.926269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.791961 (E_RNA) where: Base-Base interactions energy: -1104.573 where: short stacking energy: -440.254 Base-Backbone interact. energy: -3.183 local terms energy: -443.035497 where: bonds (distance) C4'-P energy: -78.665 bonds (distance) P-C4' energy: -85.651 flat angles C4'-P-C4' energy: -98.933 flat angles P-C4'-P energy: -54.086 tors. eta vs tors. theta energy: -125.699 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1545.410952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.410952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.226347 (E_RNA) where: Base-Base interactions energy: -1100.157 where: short stacking energy: -445.646 Base-Backbone interact. energy: -1.666 local terms energy: -444.403593 where: bonds (distance) C4'-P energy: -86.590 bonds (distance) P-C4' energy: -84.834 flat angles C4'-P-C4' energy: -92.319 flat angles P-C4'-P energy: -53.293 tors. eta vs tors. theta energy: -127.367 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1520.843340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.843340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.229401 (E_RNA) where: Base-Base interactions energy: -1088.635 where: short stacking energy: -426.917 Base-Backbone interact. energy: 0.018 local terms energy: -435.612649 where: bonds (distance) C4'-P energy: -78.337 bonds (distance) P-C4' energy: -77.210 flat angles C4'-P-C4' energy: -82.205 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -137.609 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1460.718317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.718317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.373232 (E_RNA) where: Base-Base interactions energy: -1056.722 where: short stacking energy: -416.549 Base-Backbone interact. energy: 0.436 local terms energy: -406.087347 where: bonds (distance) C4'-P energy: -68.033 bonds (distance) P-C4' energy: -79.324 flat angles C4'-P-C4' energy: -87.142 flat angles P-C4'-P energy: -54.231 tors. eta vs tors. theta energy: -117.357 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1436.986340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.986340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.825377 (E_RNA) where: Base-Base interactions energy: -1047.430 where: short stacking energy: -419.753 Base-Backbone interact. energy: 0.418 local terms energy: -392.813517 where: bonds (distance) C4'-P energy: -70.807 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -85.859 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -126.539 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1371.211485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.211485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.397534 (E_RNA) where: Base-Base interactions energy: -993.617 where: short stacking energy: -390.584 Base-Backbone interact. energy: -0.952 local terms energy: -384.828707 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -74.898 flat angles C4'-P-C4' energy: -86.807 flat angles P-C4'-P energy: -56.605 tors. eta vs tors. theta energy: -107.615 Dist. restrs. and SS energy: 8.186 (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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1345.306511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.306511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.640780 (E_RNA) where: Base-Base interactions energy: -980.283 where: short stacking energy: -384.293 Base-Backbone interact. energy: -0.336 local terms energy: -367.022051 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -111.572 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1296.606088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.606088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.135026 (E_RNA) where: Base-Base interactions energy: -909.949 where: short stacking energy: -364.905 Base-Backbone interact. energy: -0.718 local terms energy: -388.467741 where: bonds (distance) C4'-P energy: -68.840 bonds (distance) P-C4' energy: -64.880 flat angles C4'-P-C4' energy: -78.895 flat angles P-C4'-P energy: -69.365 tors. eta vs tors. theta energy: -106.488 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1250.605948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.605948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.149383 (E_RNA) where: Base-Base interactions energy: -910.330 where: short stacking energy: -362.380 Base-Backbone interact. energy: 0.857 local terms energy: -343.676364 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -80.295 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -90.166 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1248.990665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.990665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.260038 (E_RNA) where: Base-Base interactions energy: -903.679 where: short stacking energy: -363.831 Base-Backbone interact. energy: 3.107 local terms energy: -350.688167 where: bonds (distance) C4'-P energy: -71.953 bonds (distance) P-C4' energy: -75.951 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -99.701 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1564.833501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.833501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.030703 (E_RNA) where: Base-Base interactions energy: -1120.888 where: short stacking energy: -458.631 Base-Backbone interact. energy: -0.517 local terms energy: -444.626367 where: bonds (distance) C4'-P energy: -77.371 bonds (distance) P-C4' energy: -78.638 flat angles C4'-P-C4' energy: -97.059 flat angles P-C4'-P energy: -61.988 tors. eta vs tors. theta energy: -129.572 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1566.650064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.650064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.849703 (E_RNA) where: Base-Base interactions energy: -1122.957 where: short stacking energy: -439.241 Base-Backbone interact. energy: 0.539 local terms energy: -445.431581 where: bonds (distance) C4'-P energy: -78.685 bonds (distance) P-C4' energy: -93.387 flat angles C4'-P-C4' energy: -94.020 flat angles P-C4'-P energy: -59.378 tors. eta vs tors. theta energy: -119.962 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1508.460556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.460556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.577536 (E_RNA) where: Base-Base interactions energy: -1078.891 where: short stacking energy: -426.669 Base-Backbone interact. energy: -1.735 local terms energy: -429.951497 where: bonds (distance) C4'-P energy: -78.064 bonds (distance) P-C4' energy: -74.163 flat angles C4'-P-C4' energy: -90.615 flat angles P-C4'-P energy: -65.007 tors. eta vs tors. theta energy: -122.102 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1476.744045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.744045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.401182 (E_RNA) where: Base-Base interactions energy: -1073.241 where: short stacking energy: -417.537 Base-Backbone interact. energy: -0.565 local terms energy: -403.595536 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -91.885 flat angles P-C4'-P energy: -61.205 tors. eta vs tors. theta energy: -118.790 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1434.860451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.860451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.342407 (E_RNA) where: Base-Base interactions energy: -1052.805 where: short stacking energy: -401.776 Base-Backbone interact. energy: -0.206 local terms energy: -387.331546 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -73.238 flat angles C4'-P-C4' energy: -76.728 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -119.026 Dist. restrs. and SS energy: 5.482 (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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1400.079237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.079237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.631003 (E_RNA) where: Base-Base interactions energy: -1003.273 where: short stacking energy: -406.262 Base-Backbone interact. energy: -1.677 local terms energy: -397.680299 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -63.591 tors. eta vs tors. theta energy: -115.552 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1348.802149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.802149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.420743 (E_RNA) where: Base-Base interactions energy: -969.831 where: short stacking energy: -397.103 Base-Backbone interact. energy: 3.453 local terms energy: -384.042881 where: bonds (distance) C4'-P energy: -70.956 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -80.522 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -119.697 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1296.782334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.782334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.008634 (E_RNA) where: Base-Base interactions energy: -951.674 where: short stacking energy: -377.649 Base-Backbone interact. energy: -1.752 local terms energy: -347.582283 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -68.459 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -103.098 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1246.014750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.014750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.993795 (E_RNA) where: Base-Base interactions energy: -912.200 where: short stacking energy: -349.903 Base-Backbone interact. energy: 0.565 local terms energy: -341.358779 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -72.457 flat angles C4'-P-C4' energy: -79.788 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -91.094 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1220.774645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.774645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.833746 (E_RNA) where: Base-Base interactions energy: -877.666 where: short stacking energy: -346.901 Base-Backbone interact. energy: 4.478 local terms energy: -355.645737 where: bonds (distance) C4'-P energy: -63.485 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -66.380 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -104.180 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1559.030189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.030189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.820610 (E_RNA) where: Base-Base interactions energy: -1119.702 where: short stacking energy: -448.268 Base-Backbone interact. energy: -0.861 local terms energy: -439.257827 where: bonds (distance) C4'-P energy: -80.161 bonds (distance) P-C4' energy: -80.256 flat angles C4'-P-C4' energy: -88.747 flat angles P-C4'-P energy: -69.974 tors. eta vs tors. theta energy: -120.120 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1556.383508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.383508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.164885 (E_RNA) where: Base-Base interactions energy: -1107.879 where: short stacking energy: -438.315 Base-Backbone interact. energy: -0.697 local terms energy: -450.589725 where: bonds (distance) C4'-P energy: -82.155 bonds (distance) P-C4' energy: -76.628 flat angles C4'-P-C4' energy: -96.532 flat angles P-C4'-P energy: -63.696 tors. eta vs tors. theta energy: -131.578 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1511.151828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.151828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.114903 (E_RNA) where: Base-Base interactions energy: -1091.286 where: short stacking energy: -432.283 Base-Backbone interact. energy: -1.386 local terms energy: -419.442863 where: bonds (distance) C4'-P energy: -69.955 bonds (distance) P-C4' energy: -76.025 flat angles C4'-P-C4' energy: -94.229 flat angles P-C4'-P energy: -57.062 tors. eta vs tors. theta energy: -122.172 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1438.040058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.040058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.642595 (E_RNA) where: Base-Base interactions energy: -1036.687 where: short stacking energy: -400.742 Base-Backbone interact. energy: 2.406 local terms energy: -404.361408 where: bonds (distance) C4'-P energy: -79.469 bonds (distance) P-C4' energy: -81.084 flat angles C4'-P-C4' energy: -81.741 flat angles P-C4'-P energy: -56.142 tors. eta vs tors. theta energy: -105.924 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: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1425.152063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.152063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.901226 (E_RNA) where: Base-Base interactions energy: -1008.172 where: short stacking energy: -407.616 Base-Backbone interact. energy: -1.785 local terms energy: -419.944368 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -84.942 flat angles C4'-P-C4' energy: -89.831 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -115.833 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1397.436493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.436493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.862142 (E_RNA) where: Base-Base interactions energy: -1027.030 where: short stacking energy: -394.860 Base-Backbone interact. energy: 2.506 local terms energy: -375.338173 where: bonds (distance) C4'-P energy: -71.604 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -56.410 tors. eta vs tors. theta energy: -110.952 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1341.072732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.072732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.990702 (E_RNA) where: Base-Base interactions energy: -952.464 where: short stacking energy: -387.249 Base-Backbone interact. energy: -1.294 local terms energy: -390.232753 where: bonds (distance) C4'-P energy: -77.027 bonds (distance) P-C4' energy: -78.076 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -108.617 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1302.298517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.298517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.100458 (E_RNA) where: Base-Base interactions energy: -932.522 where: short stacking energy: -383.793 Base-Backbone interact. energy: -0.433 local terms energy: -373.145101 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -73.623 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -106.874 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1235.985894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.985894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.431246 (E_RNA) where: Base-Base interactions energy: -900.975 where: short stacking energy: -333.601 Base-Backbone interact. energy: -1.518 local terms energy: -336.938458 where: bonds (distance) C4'-P energy: -71.107 bonds (distance) P-C4' energy: -71.792 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -88.386 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1222.581356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.581356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.408556 (E_RNA) where: Base-Base interactions energy: -889.476 where: short stacking energy: -361.271 Base-Backbone interact. energy: 1.569 local terms energy: -343.501130 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -70.790 flat angles C4'-P-C4' energy: -74.159 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -93.892 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1568.194006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.194006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.871732 (E_RNA) where: Base-Base interactions energy: -1122.077 where: short stacking energy: -438.145 Base-Backbone interact. energy: -1.334 local terms energy: -446.460240 where: bonds (distance) C4'-P energy: -78.021 bonds (distance) P-C4' energy: -79.715 flat angles C4'-P-C4' energy: -96.309 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -123.634 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1558.451893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.451893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.366006 (E_RNA) where: Base-Base interactions energy: -1105.156 where: short stacking energy: -458.984 Base-Backbone interact. energy: -2.627 local terms energy: -454.583911 where: bonds (distance) C4'-P energy: -81.500 bonds (distance) P-C4' energy: -78.587 flat angles C4'-P-C4' energy: -94.406 flat angles P-C4'-P energy: -70.233 tors. eta vs tors. theta energy: -129.858 Dist. restrs. and SS energy: 3.914 (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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1522.221430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.221430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.417084 (E_RNA) where: Base-Base interactions energy: -1080.760 where: short stacking energy: -411.542 Base-Backbone interact. energy: 0.125 local terms energy: -442.782153 where: bonds (distance) C4'-P energy: -81.679 bonds (distance) P-C4' energy: -84.004 flat angles C4'-P-C4' energy: -92.938 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -122.576 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1481.878864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.878864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.912056 (E_RNA) where: Base-Base interactions energy: -1055.735 where: short stacking energy: -414.747 Base-Backbone interact. energy: -0.153 local terms energy: -427.405658 where: bonds (distance) C4'-P energy: -77.188 bonds (distance) P-C4' energy: -78.576 flat angles C4'-P-C4' energy: -89.439 flat angles P-C4'-P energy: -58.580 tors. eta vs tors. theta energy: -123.623 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1410.244616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.244616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.827500 (E_RNA) where: Base-Base interactions energy: -1025.377 where: short stacking energy: -397.792 Base-Backbone interact. energy: -0.609 local terms energy: -387.841615 where: bonds (distance) C4'-P energy: -69.389 bonds (distance) P-C4' energy: -78.358 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -112.401 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1397.736155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.736155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.138059 (E_RNA) where: Base-Base interactions energy: -983.989 where: short stacking energy: -383.482 Base-Backbone interact. energy: 0.277 local terms energy: -415.426249 where: bonds (distance) C4'-P energy: -73.349 bonds (distance) P-C4' energy: -73.747 flat angles C4'-P-C4' energy: -93.375 flat angles P-C4'-P energy: -58.773 tors. eta vs tors. theta energy: -116.182 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1322.695589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.695589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.176758 (E_RNA) where: Base-Base interactions energy: -943.709 where: short stacking energy: -365.621 Base-Backbone interact. energy: 6.175 local terms energy: -389.643028 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -79.737 flat angles C4'-P-C4' energy: -81.429 flat angles P-C4'-P energy: -58.961 tors. eta vs tors. theta energy: -106.337 Dist. restrs. and SS energy: 4.481 (S_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: 406 Temperature: 1.250000 Total energy: -1283.437284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.437284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.240944 (E_RNA) where: Base-Base interactions energy: -924.749 where: short stacking energy: -363.958 Base-Backbone interact. energy: 2.296 local terms energy: -367.787733 where: bonds (distance) C4'-P energy: -68.100 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -55.255 tors. eta vs tors. theta energy: -99.567 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1260.669419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.669419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.165280 (E_RNA) where: Base-Base interactions energy: -909.997 where: short stacking energy: -353.479 Base-Backbone interact. energy: -2.825 local terms energy: -349.342917 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -70.661 flat angles C4'-P-C4' energy: -72.271 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -101.529 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1209.918209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.918209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.034980 (E_RNA) where: Base-Base interactions energy: -888.490 where: short stacking energy: -350.277 Base-Backbone interact. energy: 1.466 local terms energy: -336.155055 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -96.592 Dist. restrs. and SS energy: 11.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1610.430684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.430684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.792759 (E_RNA) where: Base-Base interactions energy: -1133.734 where: short stacking energy: -445.513 Base-Backbone interact. energy: -1.540 local terms energy: -476.518896 where: bonds (distance) C4'-P energy: -86.896 bonds (distance) P-C4' energy: -83.978 flat angles C4'-P-C4' energy: -102.667 flat angles P-C4'-P energy: -71.525 tors. eta vs tors. theta energy: -131.453 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1575.203106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.203106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.816827 (E_RNA) where: Base-Base interactions energy: -1126.298 where: short stacking energy: -447.007 Base-Backbone interact. energy: -0.988 local terms energy: -451.530491 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -82.691 flat angles C4'-P-C4' energy: -100.672 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -131.139 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1517.760228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.760228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.500023 (E_RNA) where: Base-Base interactions energy: -1108.265 where: short stacking energy: -435.635 Base-Backbone interact. energy: -0.395 local terms energy: -412.840715 where: bonds (distance) C4'-P energy: -81.287 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -79.690 flat angles P-C4'-P energy: -60.190 tors. eta vs tors. theta energy: -126.506 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1463.125650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.125650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.096949 (E_RNA) where: Base-Base interactions energy: -1043.443 where: short stacking energy: -407.857 Base-Backbone interact. energy: -0.958 local terms energy: -420.696494 where: bonds (distance) C4'-P energy: -76.821 bonds (distance) P-C4' energy: -79.974 flat angles C4'-P-C4' energy: -82.814 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -123.553 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1446.556783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.556783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.338617 (E_RNA) where: Base-Base interactions energy: -1061.580 where: short stacking energy: -418.853 Base-Backbone interact. energy: -2.130 local terms energy: -387.628849 where: bonds (distance) C4'-P energy: -67.172 bonds (distance) P-C4' energy: -78.213 flat angles C4'-P-C4' energy: -88.432 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -113.106 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1406.031058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.031058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.251085 (E_RNA) where: Base-Base interactions energy: -1017.156 where: short stacking energy: -376.806 Base-Backbone interact. energy: -1.011 local terms energy: -389.084374 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -97.783 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -115.378 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1321.047417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.047417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.945432 (E_RNA) where: Base-Base interactions energy: -950.667 where: short stacking energy: -378.866 Base-Backbone interact. energy: -0.300 local terms energy: -372.978771 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -79.289 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -98.998 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1277.455859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.455859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.263517 (E_RNA) where: Base-Base interactions energy: -949.865 where: short stacking energy: -371.769 Base-Backbone interact. energy: -1.430 local terms energy: -332.967719 where: bonds (distance) C4'-P energy: -64.270 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -95.409 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1258.886778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.886778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.379349 (E_RNA) where: Base-Base interactions energy: -897.390 where: short stacking energy: -343.434 Base-Backbone interact. energy: -3.282 local terms energy: -363.707571 where: bonds (distance) C4'-P energy: -68.782 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -95.131 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1236.202953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.202953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.378610 (E_RNA) where: Base-Base interactions energy: -880.201 where: short stacking energy: -343.098 Base-Backbone interact. energy: 1.439 local terms energy: -361.616750 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -71.954 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -107.248 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1581.760169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.760169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.621939 (E_RNA) where: Base-Base interactions energy: -1129.220 where: short stacking energy: -438.733 Base-Backbone interact. energy: -1.396 local terms energy: -452.005982 where: bonds (distance) C4'-P energy: -83.194 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -96.119 flat angles P-C4'-P energy: -70.751 tors. eta vs tors. theta energy: -124.759 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1572.434792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.434792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.235985 (E_RNA) where: Base-Base interactions energy: -1138.389 where: short stacking energy: -453.665 Base-Backbone interact. energy: -1.321 local terms energy: -434.526266 where: bonds (distance) C4'-P energy: -73.529 bonds (distance) P-C4' energy: -72.036 flat angles C4'-P-C4' energy: -99.174 flat angles P-C4'-P energy: -61.709 tors. eta vs tors. theta energy: -128.078 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1530.388043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.388043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.782461 (E_RNA) where: Base-Base interactions energy: -1121.643 where: short stacking energy: -436.617 Base-Backbone interact. energy: -1.900 local terms energy: -407.239141 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -70.908 flat angles C4'-P-C4' energy: -85.937 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -120.452 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1469.257765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.257765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.391001 (E_RNA) where: Base-Base interactions energy: -1055.499 where: short stacking energy: -420.666 Base-Backbone interact. energy: -1.236 local terms energy: -413.656016 where: bonds (distance) C4'-P energy: -84.871 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -88.893 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -108.648 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1411.258107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.258107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.703046 (E_RNA) where: Base-Base interactions energy: -1010.142 where: short stacking energy: -402.026 Base-Backbone interact. energy: -0.438 local terms energy: -404.122991 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -69.827 flat angles C4'-P-C4' energy: -91.908 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -117.257 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1410.734389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.734389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.830319 (E_RNA) where: Base-Base interactions energy: -1016.515 where: short stacking energy: -395.551 Base-Backbone interact. energy: -2.151 local terms energy: -393.163773 where: bonds (distance) C4'-P energy: -65.119 bonds (distance) P-C4' energy: -79.091 flat angles C4'-P-C4' energy: -89.686 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -118.390 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1315.831054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.831054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.358782 (E_RNA) where: Base-Base interactions energy: -943.574 where: short stacking energy: -373.404 Base-Backbone interact. energy: 1.458 local terms energy: -379.399674 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -69.068 flat angles C4'-P-C4' energy: -90.027 flat angles P-C4'-P energy: -62.676 tors. eta vs tors. theta energy: -106.215 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1280.740915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.740915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.057445 (E_RNA) where: Base-Base interactions energy: -940.255 where: short stacking energy: -358.845 Base-Backbone interact. energy: 1.284 local terms energy: -351.227602 where: bonds (distance) C4'-P energy: -63.035 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -84.308 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -93.867 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1258.388901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.388901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.160828 (E_RNA) where: Base-Base interactions energy: -900.816 where: short stacking energy: -375.967 Base-Backbone interact. energy: 0.161 local terms energy: -362.505327 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -83.087 flat angles C4'-P-C4' energy: -78.542 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -98.090 Dist. restrs. and SS energy: 4.772 (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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1229.006127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.006127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.867684 (E_RNA) where: Base-Base interactions energy: -895.401 where: short stacking energy: -350.342 Base-Backbone interact. energy: -0.289 local terms energy: -336.177353 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -81.994 flat angles P-C4'-P energy: -51.690 tors. eta vs tors. theta energy: -96.403 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1575.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.633759 (E_RNA) where: Base-Base interactions energy: -1120.947 where: short stacking energy: -451.392 Base-Backbone interact. energy: -0.539 local terms energy: -457.147977 where: bonds (distance) C4'-P energy: -88.491 bonds (distance) P-C4' energy: -73.888 flat angles C4'-P-C4' energy: -97.404 flat angles P-C4'-P energy: -66.141 tors. eta vs tors. theta energy: -131.224 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1549.072557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.072557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.837004 (E_RNA) where: Base-Base interactions energy: -1113.821 where: short stacking energy: -444.712 Base-Backbone interact. energy: -0.972 local terms energy: -437.043052 where: bonds (distance) C4'-P energy: -80.842 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -83.698 flat angles P-C4'-P energy: -63.520 tors. eta vs tors. theta energy: -128.905 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1520.148198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.148198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.704791 (E_RNA) where: Base-Base interactions energy: -1108.680 where: short stacking energy: -426.857 Base-Backbone interact. energy: -2.038 local terms energy: -409.986702 where: bonds (distance) C4'-P energy: -70.337 bonds (distance) P-C4' energy: -81.369 flat angles C4'-P-C4' energy: -92.283 flat angles P-C4'-P energy: -54.528 tors. eta vs tors. theta energy: -111.469 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: 409 Temperature: 1.050000 Total energy: -1472.846380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.846380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.811389 (E_RNA) where: Base-Base interactions energy: -1071.320 where: short stacking energy: -411.684 Base-Backbone interact. energy: 1.707 local terms energy: -404.960425 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -77.667 flat angles C4'-P-C4' energy: -81.139 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -116.829 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1422.317908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.317908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.256829 (E_RNA) where: Base-Base interactions energy: -1037.640 where: short stacking energy: -407.402 Base-Backbone interact. energy: -1.609 local terms energy: -385.008384 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -83.800 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -120.831 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1441.867197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.867197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.807001 (E_RNA) where: Base-Base interactions energy: -1043.489 where: short stacking energy: -396.459 Base-Backbone interact. energy: -1.806 local terms energy: -397.512473 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -84.778 flat angles C4'-P-C4' energy: -87.633 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -116.158 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1321.082634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.082634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.883692 (E_RNA) where: Base-Base interactions energy: -934.953 where: short stacking energy: -387.747 Base-Backbone interact. energy: 0.723 local terms energy: -389.653028 where: bonds (distance) C4'-P energy: -77.759 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -87.290 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -116.385 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1275.547613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.547613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.474228 (E_RNA) where: Base-Base interactions energy: -923.032 where: short stacking energy: -358.931 Base-Backbone interact. energy: -0.692 local terms energy: -352.750525 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -72.682 flat angles P-C4'-P energy: -60.033 tors. eta vs tors. theta energy: -93.474 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1271.362691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.362691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.562056 (E_RNA) where: Base-Base interactions energy: -935.182 where: short stacking energy: -353.959 Base-Backbone interact. energy: 0.775 local terms energy: -341.155524 where: bonds (distance) C4'-P energy: -70.744 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -69.126 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -95.278 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1214.872549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.872549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.072748 (E_RNA) where: Base-Base interactions energy: -876.837 where: short stacking energy: -365.318 Base-Backbone interact. energy: 0.441 local terms energy: -345.677020 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -105.395 Dist. restrs. and SS energy: 7.200 (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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1577.710931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.710931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.466828 (E_RNA) where: Base-Base interactions energy: -1141.710 where: short stacking energy: -450.352 Base-Backbone interact. energy: -1.628 local terms energy: -437.128927 where: bonds (distance) C4'-P energy: -77.555 bonds (distance) P-C4' energy: -88.853 flat angles C4'-P-C4' energy: -88.071 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -125.048 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1559.676794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.676794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.164940 (E_RNA) where: Base-Base interactions energy: -1119.773 where: short stacking energy: -449.869 Base-Backbone interact. energy: -1.627 local terms energy: -440.764899 where: bonds (distance) C4'-P energy: -70.687 bonds (distance) P-C4' energy: -76.323 flat angles C4'-P-C4' energy: -94.557 flat angles P-C4'-P energy: -66.146 tors. eta vs tors. theta energy: -133.052 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1515.449554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.449554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.397461 (E_RNA) where: Base-Base interactions energy: -1093.903 where: short stacking energy: -433.728 Base-Backbone interact. energy: -0.679 local terms energy: -421.814955 where: bonds (distance) C4'-P energy: -75.235 bonds (distance) P-C4' energy: -83.719 flat angles C4'-P-C4' energy: -90.752 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -113.906 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1484.717719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.717719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.568443 (E_RNA) where: Base-Base interactions energy: -1080.556 where: short stacking energy: -410.290 Base-Backbone interact. energy: 2.084 local terms energy: -407.095935 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -71.487 flat angles C4'-P-C4' energy: -95.577 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -110.135 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1475.352193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.352193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.066478 (E_RNA) where: Base-Base interactions energy: -1078.295 where: short stacking energy: -415.035 Base-Backbone interact. energy: -0.927 local terms energy: -396.844988 where: bonds (distance) C4'-P energy: -69.119 bonds (distance) P-C4' energy: -79.311 flat angles C4'-P-C4' energy: -85.628 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -113.264 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: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1390.602076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.602076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.083583 (E_RNA) where: Base-Base interactions energy: -1019.733 where: short stacking energy: -401.139 Base-Backbone interact. energy: 0.128 local terms energy: -373.478623 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -75.477 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -111.608 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1307.022786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.022786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.048289 (E_RNA) where: Base-Base interactions energy: -935.776 where: short stacking energy: -372.453 Base-Backbone interact. energy: 1.947 local terms energy: -376.219476 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -62.506 flat angles C4'-P-C4' energy: -84.134 flat angles P-C4'-P energy: -61.125 tors. eta vs tors. theta energy: -99.415 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1267.818707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.818707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.403944 (E_RNA) where: Base-Base interactions energy: -914.747 where: short stacking energy: -357.402 Base-Backbone interact. energy: -2.264 local terms energy: -354.748100 where: bonds (distance) C4'-P energy: -72.575 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -78.170 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -90.903 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1235.886563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.886563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.517412 (E_RNA) where: Base-Base interactions energy: -891.814 where: short stacking energy: -340.784 Base-Backbone interact. energy: -1.444 local terms energy: -348.557407 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -72.371 flat angles P-C4'-P energy: -53.669 tors. eta vs tors. theta energy: -91.380 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1246.975927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.975927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.829686 (E_RNA) where: Base-Base interactions energy: -893.401 where: short stacking energy: -356.301 Base-Backbone interact. energy: -0.419 local terms energy: -356.009010 where: bonds (distance) C4'-P energy: -76.568 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -76.048 flat angles P-C4'-P energy: -49.652 tors. eta vs tors. theta energy: -103.244 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1572.244193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.244193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.748915 (E_RNA) where: Base-Base interactions energy: -1113.052 where: short stacking energy: -441.716 Base-Backbone interact. energy: 0.770 local terms energy: -462.466606 where: bonds (distance) C4'-P energy: -80.619 bonds (distance) P-C4' energy: -80.157 flat angles C4'-P-C4' energy: -97.190 flat angles P-C4'-P energy: -72.152 tors. eta vs tors. theta energy: -132.349 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1549.210015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.210015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.241370 (E_RNA) where: Base-Base interactions energy: -1098.129 where: short stacking energy: -443.301 Base-Backbone interact. energy: -0.679 local terms energy: -456.433357 where: bonds (distance) C4'-P energy: -82.116 bonds (distance) P-C4' energy: -83.211 flat angles C4'-P-C4' energy: -94.486 flat angles P-C4'-P energy: -66.149 tors. eta vs tors. theta energy: -130.472 Dist. restrs. and SS energy: 6.031 (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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1517.349169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.349169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.930745 (E_RNA) where: Base-Base interactions energy: -1107.225 where: short stacking energy: -431.636 Base-Backbone interact. energy: 0.951 local terms energy: -412.657524 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -72.425 flat angles C4'-P-C4' energy: -88.527 flat angles P-C4'-P energy: -65.954 tors. eta vs tors. theta energy: -116.207 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1477.892495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.892495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.993264 (E_RNA) where: Base-Base interactions energy: -1068.987 where: short stacking energy: -419.536 Base-Backbone interact. energy: 1.620 local terms energy: -414.626300 where: bonds (distance) C4'-P energy: -72.517 bonds (distance) P-C4' energy: -83.717 flat angles C4'-P-C4' energy: -84.857 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -119.433 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1453.442325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.442325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.879655 (E_RNA) where: Base-Base interactions energy: -1056.532 where: short stacking energy: -403.135 Base-Backbone interact. energy: -0.131 local terms energy: -397.216754 where: bonds (distance) C4'-P energy: -63.989 bonds (distance) P-C4' energy: -76.896 flat angles C4'-P-C4' energy: -91.734 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -108.117 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: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1405.943876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.943876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.726741 (E_RNA) where: Base-Base interactions energy: -1020.181 where: short stacking energy: -414.227 Base-Backbone interact. energy: -0.666 local terms energy: -388.879175 where: bonds (distance) C4'-P energy: -66.078 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -83.436 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -123.802 Dist. restrs. and SS energy: 3.783 (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: 411 Temperature: 1.200000 Total energy: -1311.518885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.518885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.055760 (E_RNA) where: Base-Base interactions energy: -937.616 where: short stacking energy: -371.004 Base-Backbone interact. energy: -0.497 local terms energy: -378.942403 where: bonds (distance) C4'-P energy: -74.925 bonds (distance) P-C4' energy: -72.831 flat angles C4'-P-C4' energy: -81.345 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -103.937 Dist. restrs. and SS energy: 5.537 (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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1293.496817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.496817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.720938 (E_RNA) where: Base-Base interactions energy: -918.260 where: short stacking energy: -360.043 Base-Backbone interact. energy: -1.545 local terms energy: -380.187167 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -83.298 flat angles P-C4'-P energy: -63.071 tors. eta vs tors. theta energy: -100.685 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1255.946097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.946097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.094421 (E_RNA) where: Base-Base interactions energy: -929.905 where: short stacking energy: -361.880 Base-Backbone interact. energy: -0.256 local terms energy: -340.933500 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -81.506 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -97.284 Dist. restrs. and SS energy: 15.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1244.801737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.801737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.672636 (E_RNA) where: Base-Base interactions energy: -909.352 where: short stacking energy: -360.513 Base-Backbone interact. energy: 2.759 local terms energy: -344.080074 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -73.588 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -95.106 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1560.903695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.903695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.897962 (E_RNA) where: Base-Base interactions energy: -1124.792 where: short stacking energy: -461.163 Base-Backbone interact. energy: -1.790 local terms energy: -436.315659 where: bonds (distance) C4'-P energy: -80.175 bonds (distance) P-C4' energy: -76.326 flat angles C4'-P-C4' energy: -88.376 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -132.293 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1548.128427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.128427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.913215 (E_RNA) where: Base-Base interactions energy: -1100.165 where: short stacking energy: -450.969 Base-Backbone interact. energy: -1.675 local terms energy: -449.073345 where: bonds (distance) C4'-P energy: -80.394 bonds (distance) P-C4' energy: -81.411 flat angles C4'-P-C4' energy: -97.150 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -134.907 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1494.346194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.346194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.959025 (E_RNA) where: Base-Base interactions energy: -1068.681 where: short stacking energy: -409.226 Base-Backbone interact. energy: -0.262 local terms energy: -426.015216 where: bonds (distance) C4'-P energy: -75.025 bonds (distance) P-C4' energy: -93.859 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -61.623 tors. eta vs tors. theta energy: -118.956 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1494.327113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.327113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.986469 (E_RNA) where: Base-Base interactions energy: -1066.254 where: short stacking energy: -419.124 Base-Backbone interact. energy: -1.599 local terms energy: -428.132821 where: bonds (distance) C4'-P energy: -80.028 bonds (distance) P-C4' energy: -76.843 flat angles C4'-P-C4' energy: -92.462 flat angles P-C4'-P energy: -57.608 tors. eta vs tors. theta energy: -121.192 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1424.764559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.764559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.561006 (E_RNA) where: Base-Base interactions energy: -1028.304 where: short stacking energy: -408.594 Base-Backbone interact. energy: -1.821 local terms energy: -398.822720 where: bonds (distance) C4'-P energy: -65.288 bonds (distance) P-C4' energy: -75.087 flat angles C4'-P-C4' energy: -95.429 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -111.705 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1412.770467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.770467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.432251 (E_RNA) where: Base-Base interactions energy: -1031.426 where: short stacking energy: -392.049 Base-Backbone interact. energy: 4.007 local terms energy: -386.012898 where: bonds (distance) C4'-P energy: -74.633 bonds (distance) P-C4' energy: -69.070 flat angles C4'-P-C4' energy: -89.248 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -102.838 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1323.982071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.982071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.691701 (E_RNA) where: Base-Base interactions energy: -968.318 where: short stacking energy: -388.968 Base-Backbone interact. energy: -0.776 local terms energy: -357.598235 where: bonds (distance) C4'-P energy: -61.114 bonds (distance) P-C4' energy: -75.861 flat angles C4'-P-C4' energy: -83.604 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -96.891 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1274.437344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.437344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.444325 (E_RNA) where: Base-Base interactions energy: -906.804 where: short stacking energy: -358.854 Base-Backbone interact. energy: 0.007 local terms energy: -369.533455 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -96.741 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1293.593436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.593436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.819830 (E_RNA) where: Base-Base interactions energy: -941.773 where: short stacking energy: -367.752 Base-Backbone interact. energy: -0.673 local terms energy: -361.373606 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -67.016 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -103.563 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1235.560956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.560956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.401916 (E_RNA) where: Base-Base interactions energy: -894.245 where: short stacking energy: -353.091 Base-Backbone interact. energy: -1.443 local terms energy: -347.714445 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -90.412 Dist. restrs. and SS energy: 7.841 (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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1569.183036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.183036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.064163 (E_RNA) where: Base-Base interactions energy: -1133.523 where: short stacking energy: -435.636 Base-Backbone interact. energy: -0.476 local terms energy: -437.065083 where: bonds (distance) C4'-P energy: -83.132 bonds (distance) P-C4' energy: -84.229 flat angles C4'-P-C4' energy: -91.665 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -124.879 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1550.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.582715 (E_RNA) where: Base-Base interactions energy: -1103.663 where: short stacking energy: -438.075 Base-Backbone interact. energy: -0.083 local terms energy: -450.836008 where: bonds (distance) C4'-P energy: -78.981 bonds (distance) P-C4' energy: -79.863 flat angles C4'-P-C4' energy: -94.653 flat angles P-C4'-P energy: -70.837 tors. eta vs tors. theta energy: -126.502 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1508.304475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.304475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.145250 (E_RNA) where: Base-Base interactions energy: -1085.684 where: short stacking energy: -422.313 Base-Backbone interact. energy: -1.972 local terms energy: -421.489478 where: bonds (distance) C4'-P energy: -76.470 bonds (distance) P-C4' energy: -76.300 flat angles C4'-P-C4' energy: -86.046 flat angles P-C4'-P energy: -57.608 tors. eta vs tors. theta energy: -125.066 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1478.689332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.689332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.371347 (E_RNA) where: Base-Base interactions energy: -1049.971 where: short stacking energy: -411.814 Base-Backbone interact. energy: -1.723 local terms energy: -427.677484 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -91.788 flat angles P-C4'-P energy: -57.577 tors. eta vs tors. theta energy: -120.479 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1431.971154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.971154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.891792 (E_RNA) where: Base-Base interactions energy: -1025.912 where: short stacking energy: -419.040 Base-Backbone interact. energy: 4.316 local terms energy: -414.296211 where: bonds (distance) C4'-P energy: -66.602 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -92.472 flat angles P-C4'-P energy: -57.327 tors. eta vs tors. theta energy: -119.312 Dist. restrs. and SS energy: 3.921 (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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1396.506839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.506839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.200581 (E_RNA) where: Base-Base interactions energy: -1010.211 where: short stacking energy: -405.882 Base-Backbone interact. energy: -0.539 local terms energy: -387.079065 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -85.691 flat angles P-C4'-P energy: -55.111 tors. eta vs tors. theta energy: -110.413 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1298.358962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.358962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.801969 (E_RNA) where: Base-Base interactions energy: -954.895 where: short stacking energy: -371.249 Base-Backbone interact. energy: 0.868 local terms energy: -346.774100 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -74.946 flat angles C4'-P-C4' energy: -81.655 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -98.149 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1319.195376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.195376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.634999 (E_RNA) where: Base-Base interactions energy: -957.319 where: short stacking energy: -377.026 Base-Backbone interact. energy: -0.012 local terms energy: -364.046733 where: bonds (distance) C4'-P energy: -65.801 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -104.561 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1239.688958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.688958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.138114 (E_RNA) where: Base-Base interactions energy: -899.798 where: short stacking energy: -361.676 Base-Backbone interact. energy: -0.212 local terms energy: -352.128812 where: bonds (distance) C4'-P energy: -73.346 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -105.745 Dist. restrs. and SS energy: 12.449 (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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1227.069166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.069166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.889570 (E_RNA) where: Base-Base interactions energy: -897.904 where: short stacking energy: -373.665 Base-Backbone interact. energy: -2.160 local terms energy: -334.825036 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -76.526 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1573.792598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.792598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.571750 (E_RNA) where: Base-Base interactions energy: -1126.959 where: short stacking energy: -452.746 Base-Backbone interact. energy: -2.355 local terms energy: -446.257227 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -81.956 flat angles C4'-P-C4' energy: -96.398 flat angles P-C4'-P energy: -56.444 tors. eta vs tors. theta energy: -129.431 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1534.478194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.478194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.860967 (E_RNA) where: Base-Base interactions energy: -1099.391 where: short stacking energy: -447.641 Base-Backbone interact. energy: -1.948 local terms energy: -438.522032 where: bonds (distance) C4'-P energy: -73.565 bonds (distance) P-C4' energy: -79.128 flat angles C4'-P-C4' energy: -92.295 flat angles P-C4'-P energy: -69.897 tors. eta vs tors. theta energy: -123.637 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1520.784391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.784391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.415271 (E_RNA) where: Base-Base interactions energy: -1080.289 where: short stacking energy: -415.697 Base-Backbone interact. energy: 0.578 local terms energy: -441.704299 where: bonds (distance) C4'-P energy: -84.867 bonds (distance) P-C4' energy: -78.802 flat angles C4'-P-C4' energy: -93.297 flat angles P-C4'-P energy: -56.297 tors. eta vs tors. theta energy: -128.441 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1493.185537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.185537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.792875 (E_RNA) where: Base-Base interactions energy: -1086.609 where: short stacking energy: -419.820 Base-Backbone interact. energy: -0.797 local terms energy: -407.651582 where: bonds (distance) C4'-P energy: -74.802 bonds (distance) P-C4' energy: -78.351 flat angles C4'-P-C4' energy: -88.524 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -116.698 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1394.655348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.655348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.996115 (E_RNA) where: Base-Base interactions energy: -998.448 where: short stacking energy: -390.201 Base-Backbone interact. energy: 2.993 local terms energy: -402.540437 where: bonds (distance) C4'-P energy: -72.345 bonds (distance) P-C4' energy: -75.799 flat angles C4'-P-C4' energy: -87.169 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -109.631 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1388.050898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.050898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.504426 (E_RNA) where: Base-Base interactions energy: -988.602 where: short stacking energy: -383.100 Base-Backbone interact. energy: 0.177 local terms energy: -400.078738 where: bonds (distance) C4'-P energy: -75.044 bonds (distance) P-C4' energy: -74.910 flat angles C4'-P-C4' energy: -85.927 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -105.525 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: 414 Temperature: 1.200000 Total energy: -1318.571402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.571402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.182644 (E_RNA) where: Base-Base interactions energy: -958.763 where: short stacking energy: -379.014 Base-Backbone interact. energy: 1.518 local terms energy: -367.937895 where: bonds (distance) C4'-P energy: -61.484 bonds (distance) P-C4' energy: -82.276 flat angles C4'-P-C4' energy: -71.325 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -98.830 Dist. restrs. and SS energy: 6.611 (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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1281.075553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.075553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.062148 (E_RNA) where: Base-Base interactions energy: -916.567 where: short stacking energy: -367.048 Base-Backbone interact. energy: -3.333 local terms energy: -366.162940 where: bonds (distance) C4'-P energy: -78.555 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -92.550 Dist. restrs. and SS energy: 4.987 (S_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: 414 Temperature: 1.300000 Total energy: -1258.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.576747 (E_RNA) where: Base-Base interactions energy: -899.107 where: short stacking energy: -350.965 Base-Backbone interact. energy: 0.069 local terms energy: -362.985912 where: bonds (distance) C4'-P energy: -67.011 bonds (distance) P-C4' energy: -80.448 flat angles C4'-P-C4' energy: -70.097 flat angles P-C4'-P energy: -52.134 tors. eta vs tors. theta energy: -93.297 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1204.491508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.491508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.143921 (E_RNA) where: Base-Base interactions energy: -873.932 where: short stacking energy: -349.996 Base-Backbone interact. energy: -1.021 local terms energy: -338.190905 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -84.688 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -96.608 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1578.395981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.395981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.655126 (E_RNA) where: Base-Base interactions energy: -1116.697 where: short stacking energy: -438.671 Base-Backbone interact. energy: -1.052 local terms energy: -461.905946 where: bonds (distance) C4'-P energy: -80.254 bonds (distance) P-C4' energy: -87.944 flat angles C4'-P-C4' energy: -94.947 flat angles P-C4'-P energy: -63.868 tors. eta vs tors. theta energy: -134.893 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1525.734441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.734441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.062456 (E_RNA) where: Base-Base interactions energy: -1089.907 where: short stacking energy: -428.359 Base-Backbone interact. energy: 0.251 local terms energy: -437.405591 where: bonds (distance) C4'-P energy: -87.033 bonds (distance) P-C4' energy: -79.768 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -61.804 tors. eta vs tors. theta energy: -120.863 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1499.528969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.528969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.980094 (E_RNA) where: Base-Base interactions energy: -1073.326 where: short stacking energy: -406.677 Base-Backbone interact. energy: 1.323 local terms energy: -427.976731 where: bonds (distance) C4'-P energy: -73.189 bonds (distance) P-C4' energy: -81.307 flat angles C4'-P-C4' energy: -99.017 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -121.585 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1490.973663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.973663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.984525 (E_RNA) where: Base-Base interactions energy: -1073.803 where: short stacking energy: -428.235 Base-Backbone interact. energy: -0.825 local terms energy: -418.264668 where: bonds (distance) C4'-P energy: -78.240 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -86.591 flat angles P-C4'-P energy: -62.181 tors. eta vs tors. theta energy: -114.778 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1385.867815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.867815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.533499 (E_RNA) where: Base-Base interactions energy: -997.545 where: short stacking energy: -389.870 Base-Backbone interact. energy: -2.401 local terms energy: -386.587523 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -68.962 flat angles C4'-P-C4' energy: -83.588 flat angles P-C4'-P energy: -62.418 tors. eta vs tors. theta energy: -106.437 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1381.623835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.623835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.240578 (E_RNA) where: Base-Base interactions energy: -983.023 where: short stacking energy: -389.397 Base-Backbone interact. energy: -1.403 local terms energy: -397.814803 where: bonds (distance) C4'-P energy: -70.788 bonds (distance) P-C4' energy: -78.818 flat angles C4'-P-C4' energy: -86.367 flat angles P-C4'-P energy: -55.843 tors. eta vs tors. theta energy: -105.999 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1371.871301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.871301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.407128 (E_RNA) where: Base-Base interactions energy: -1009.527 where: short stacking energy: -396.374 Base-Backbone interact. energy: -2.390 local terms energy: -365.489427 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -90.222 flat angles P-C4'-P energy: -58.915 tors. eta vs tors. theta energy: -98.271 Dist. restrs. and SS energy: 5.536 (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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1287.728413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.728413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.169761 (E_RNA) where: Base-Base interactions energy: -912.269 where: short stacking energy: -372.018 Base-Backbone interact. energy: -1.635 local terms energy: -380.265754 where: bonds (distance) C4'-P energy: -79.453 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -64.163 tors. eta vs tors. theta energy: -103.986 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1263.245126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.245126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.992469 (E_RNA) where: Base-Base interactions energy: -921.174 where: short stacking energy: -370.314 Base-Backbone interact. energy: -0.646 local terms energy: -349.772630 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -76.072 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -97.380 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1192.044613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.044613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.548207 (E_RNA) where: Base-Base interactions energy: -853.944 where: short stacking energy: -320.415 Base-Backbone interact. energy: 3.549 local terms energy: -352.153615 where: bonds (distance) C4'-P energy: -67.974 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -93.771 Dist. restrs. and SS energy: 10.504 (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: 416 Temperature: 0.900000 Total energy: -1591.417795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.417795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.733836 (E_RNA) where: Base-Base interactions energy: -1132.587 where: short stacking energy: -437.470 Base-Backbone interact. energy: -1.047 local terms energy: -460.100336 where: bonds (distance) C4'-P energy: -86.868 bonds (distance) P-C4' energy: -87.498 flat angles C4'-P-C4' energy: -95.431 flat angles P-C4'-P energy: -58.734 tors. eta vs tors. theta energy: -131.570 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1506.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.168658 (E_RNA) where: Base-Base interactions energy: -1074.464 where: short stacking energy: -434.121 Base-Backbone interact. energy: -1.581 local terms energy: -434.123881 where: bonds (distance) C4'-P energy: -80.674 bonds (distance) P-C4' energy: -78.757 flat angles C4'-P-C4' energy: -89.968 flat angles P-C4'-P energy: -61.463 tors. eta vs tors. theta energy: -123.261 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1520.070213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.070213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.773188 (E_RNA) where: Base-Base interactions energy: -1110.373 where: short stacking energy: -442.215 Base-Backbone interact. energy: -0.663 local terms energy: -409.737533 where: bonds (distance) C4'-P energy: -65.197 bonds (distance) P-C4' energy: -83.102 flat angles C4'-P-C4' energy: -91.364 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -124.776 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1477.103022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.103022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.802929 (E_RNA) where: Base-Base interactions energy: -1074.941 where: short stacking energy: -432.223 Base-Backbone interact. energy: -1.267 local terms energy: -403.767651 where: bonds (distance) C4'-P energy: -61.057 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -88.658 flat angles P-C4'-P energy: -64.545 tors. eta vs tors. theta energy: -115.011 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1428.816886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.998503 (E_RNA) where: Base-Base interactions energy: -1034.725 where: short stacking energy: -401.734 Base-Backbone interact. energy: -2.123 local terms energy: -393.150768 where: bonds (distance) C4'-P energy: -70.114 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -85.892 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -115.268 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: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1364.632899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.632899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.532906 (E_RNA) where: Base-Base interactions energy: -978.755 where: short stacking energy: -394.445 Base-Backbone interact. energy: -0.197 local terms energy: -388.580641 where: bonds (distance) C4'-P energy: -77.718 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -86.915 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -109.060 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1328.918038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.918038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.245190 (E_RNA) where: Base-Base interactions energy: -951.287 where: short stacking energy: -375.955 Base-Backbone interact. energy: -0.737 local terms energy: -383.984044 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -67.098 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -58.512 tors. eta vs tors. theta energy: -115.878 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1305.940678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.940678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.994715 (E_RNA) where: Base-Base interactions energy: -941.782 where: short stacking energy: -377.148 Base-Backbone interact. energy: -1.337 local terms energy: -366.875280 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -70.870 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -99.770 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1278.881817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.881817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.536668 (E_RNA) where: Base-Base interactions energy: -945.522 where: short stacking energy: -377.239 Base-Backbone interact. energy: 2.390 local terms energy: -338.404049 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -83.112 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -104.964 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1236.758827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.758827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.269023 (E_RNA) where: Base-Base interactions energy: -893.688 where: short stacking energy: -352.171 Base-Backbone interact. energy: -0.973 local terms energy: -349.608062 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -62.964 tors. eta vs tors. theta energy: -105.727 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1610.601994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.601994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.786252 (E_RNA) where: Base-Base interactions energy: -1166.726 where: short stacking energy: -453.868 Base-Backbone interact. energy: -3.009 local terms energy: -444.051913 where: bonds (distance) C4'-P energy: -79.518 bonds (distance) P-C4' energy: -85.034 flat angles C4'-P-C4' energy: -87.558 flat angles P-C4'-P energy: -65.354 tors. eta vs tors. theta energy: -126.588 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1529.974551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.974551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.537880 (E_RNA) where: Base-Base interactions energy: -1093.907 where: short stacking energy: -435.483 Base-Backbone interact. energy: -0.435 local terms energy: -437.195437 where: bonds (distance) C4'-P energy: -78.730 bonds (distance) P-C4' energy: -80.768 flat angles C4'-P-C4' energy: -90.896 flat angles P-C4'-P energy: -60.138 tors. eta vs tors. theta energy: -126.664 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: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1503.128145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.128145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.001316 (E_RNA) where: Base-Base interactions energy: -1073.321 where: short stacking energy: -413.248 Base-Backbone interact. energy: 0.553 local terms energy: -431.233268 where: bonds (distance) C4'-P energy: -83.728 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -87.440 flat angles P-C4'-P energy: -66.118 tors. eta vs tors. theta energy: -120.516 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1523.286903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.286903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.982205 (E_RNA) where: Base-Base interactions energy: -1107.468 where: short stacking energy: -422.187 Base-Backbone interact. energy: -1.601 local terms energy: -414.913965 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -86.405 flat angles C4'-P-C4' energy: -87.883 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -126.908 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1408.472954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.472954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.072413 (E_RNA) where: Base-Base interactions energy: -1038.653 where: short stacking energy: -401.024 Base-Backbone interact. energy: -1.191 local terms energy: -370.228489 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -74.157 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -106.015 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1355.565746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.565746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.718568 (E_RNA) where: Base-Base interactions energy: -951.975 where: short stacking energy: -378.238 Base-Backbone interact. energy: -1.433 local terms energy: -406.542727 where: bonds (distance) C4'-P energy: -78.506 bonds (distance) P-C4' energy: -76.140 flat angles C4'-P-C4' energy: -85.074 flat angles P-C4'-P energy: -58.906 tors. eta vs tors. theta energy: -107.917 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1320.612079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.612079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.362722 (E_RNA) where: Base-Base interactions energy: -955.132 where: short stacking energy: -370.483 Base-Backbone interact. energy: 2.913 local terms energy: -371.143508 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -90.039 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -100.587 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1302.596044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.596044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.540832 (E_RNA) where: Base-Base interactions energy: -924.326 where: short stacking energy: -350.700 Base-Backbone interact. energy: 5.440 local terms energy: -385.654596 where: bonds (distance) C4'-P energy: -75.634 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -80.070 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -102.264 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1249.577498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.577498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.185439 (E_RNA) where: Base-Base interactions energy: -919.487 where: short stacking energy: -360.428 Base-Backbone interact. energy: 0.330 local terms energy: -334.028726 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -73.161 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -97.963 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1233.827454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.827454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.894557 (E_RNA) where: Base-Base interactions energy: -881.273 where: short stacking energy: -356.770 Base-Backbone interact. energy: 0.319 local terms energy: -363.940029 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -50.033 tors. eta vs tors. theta energy: -106.292 Dist. restrs. and SS energy: 11.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1606.702916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.702916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.316298 (E_RNA) where: Base-Base interactions energy: -1160.468 where: short stacking energy: -460.078 Base-Backbone interact. energy: -2.572 local terms energy: -446.276424 where: bonds (distance) C4'-P energy: -78.257 bonds (distance) P-C4' energy: -84.893 flat angles C4'-P-C4' energy: -90.668 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -129.850 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1519.440578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.440578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.071842 (E_RNA) where: Base-Base interactions energy: -1093.631 where: short stacking energy: -440.238 Base-Backbone interact. energy: -1.853 local terms energy: -427.587229 where: bonds (distance) C4'-P energy: -84.379 bonds (distance) P-C4' energy: -78.318 flat angles C4'-P-C4' energy: -92.648 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -121.036 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1531.225470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.225470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.106748 (E_RNA) where: Base-Base interactions energy: -1088.363 where: short stacking energy: -456.851 Base-Backbone interact. energy: -1.369 local terms energy: -442.374733 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -84.249 flat angles C4'-P-C4' energy: -90.919 flat angles P-C4'-P energy: -60.515 tors. eta vs tors. theta energy: -135.003 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1483.000025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.000025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.613859 (E_RNA) where: Base-Base interactions energy: -1064.808 where: short stacking energy: -417.137 Base-Backbone interact. energy: -1.125 local terms energy: -417.680987 where: bonds (distance) C4'-P energy: -72.391 bonds (distance) P-C4' energy: -79.030 flat angles C4'-P-C4' energy: -86.652 flat angles P-C4'-P energy: -63.088 tors. eta vs tors. theta energy: -116.520 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1410.245752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.245752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.353457 (E_RNA) where: Base-Base interactions energy: -1028.548 where: short stacking energy: -393.857 Base-Backbone interact. energy: -2.072 local terms energy: -380.733934 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -86.602 flat angles P-C4'-P energy: -59.101 tors. eta vs tors. theta energy: -102.812 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1378.195123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.195123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.002233 (E_RNA) where: Base-Base interactions energy: -989.368 where: short stacking energy: -396.463 Base-Backbone interact. energy: -1.024 local terms energy: -395.610298 where: bonds (distance) C4'-P energy: -63.286 bonds (distance) P-C4' energy: -75.446 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -57.350 tors. eta vs tors. theta energy: -109.788 Dist. restrs. and SS energy: 7.807 (S_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: 418 Temperature: 1.200000 Total energy: -1325.186540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.186540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.285346 (E_RNA) where: Base-Base interactions energy: -947.855 where: short stacking energy: -392.411 Base-Backbone interact. energy: -1.649 local terms energy: -380.781533 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -74.175 flat angles C4'-P-C4' energy: -80.694 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -113.956 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1308.310191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.310191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.587862 (E_RNA) where: Base-Base interactions energy: -930.761 where: short stacking energy: -367.951 Base-Backbone interact. energy: -0.879 local terms energy: -381.948349 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -71.734 flat angles C4'-P-C4' energy: -85.028 flat angles P-C4'-P energy: -60.859 tors. eta vs tors. theta energy: -102.450 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1267.676284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.676284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.779556 (E_RNA) where: Base-Base interactions energy: -894.977 where: short stacking energy: -353.843 Base-Backbone interact. energy: -1.511 local terms energy: -373.291175 where: bonds (distance) C4'-P energy: -69.871 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -83.131 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -99.380 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1233.534126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.534126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.292298 (E_RNA) where: Base-Base interactions energy: -898.269 where: short stacking energy: -347.299 Base-Backbone interact. energy: -0.711 local terms energy: -342.820209 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -93.135 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1599.472595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.472595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.225902 (E_RNA) where: Base-Base interactions energy: -1142.509 where: short stacking energy: -461.206 Base-Backbone interact. energy: -1.221 local terms energy: -457.495315 where: bonds (distance) C4'-P energy: -77.172 bonds (distance) P-C4' energy: -86.257 flat angles C4'-P-C4' energy: -95.694 flat angles P-C4'-P energy: -68.368 tors. eta vs tors. theta energy: -130.003 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1520.026340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.026340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.147328 (E_RNA) where: Base-Base interactions energy: -1091.766 where: short stacking energy: -436.052 Base-Backbone interact. energy: 2.925 local terms energy: -435.306701 where: bonds (distance) C4'-P energy: -81.688 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -85.113 flat angles P-C4'-P energy: -64.032 tors. eta vs tors. theta energy: -125.107 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1557.340174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.340174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.890312 (E_RNA) where: Base-Base interactions energy: -1105.512 where: short stacking energy: -453.499 Base-Backbone interact. energy: -1.757 local terms energy: -450.621324 where: bonds (distance) C4'-P energy: -81.127 bonds (distance) P-C4' energy: -77.008 flat angles C4'-P-C4' energy: -93.510 flat angles P-C4'-P energy: -64.579 tors. eta vs tors. theta energy: -134.398 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: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1479.906935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.906935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.595830 (E_RNA) where: Base-Base interactions energy: -1059.183 where: short stacking energy: -411.320 Base-Backbone interact. energy: -1.415 local terms energy: -421.626266 where: bonds (distance) C4'-P energy: -76.077 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -85.640 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -118.367 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1420.846973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.846973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.346876 (E_RNA) where: Base-Base interactions energy: -1036.593 where: short stacking energy: -396.525 Base-Backbone interact. energy: -0.738 local terms energy: -384.015150 where: bonds (distance) C4'-P energy: -75.338 bonds (distance) P-C4' energy: -77.109 flat angles C4'-P-C4' energy: -85.578 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -103.874 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: 419 Temperature: 1.150000 Total energy: -1323.485122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.485122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.160435 (E_RNA) where: Base-Base interactions energy: -943.458 where: short stacking energy: -376.175 Base-Backbone interact. energy: 0.844 local terms energy: -382.547195 where: bonds (distance) C4'-P energy: -65.856 bonds (distance) P-C4' energy: -75.615 flat angles C4'-P-C4' energy: -81.971 flat angles P-C4'-P energy: -57.118 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1320.734111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.734111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.529374 (E_RNA) where: Base-Base interactions energy: -953.180 where: short stacking energy: -355.334 Base-Backbone interact. energy: -1.813 local terms energy: -366.535438 where: bonds (distance) C4'-P energy: -68.074 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -81.601 flat angles P-C4'-P energy: -57.679 tors. eta vs tors. theta energy: -99.561 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1308.639438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.639438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.040648 (E_RNA) where: Base-Base interactions energy: -932.069 where: short stacking energy: -393.152 Base-Backbone interact. energy: -1.498 local terms energy: -380.474576 where: bonds (distance) C4'-P energy: -71.006 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -83.735 flat angles P-C4'-P energy: -51.853 tors. eta vs tors. theta energy: -112.088 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. 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: -1288.380494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.380494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.209271 (E_RNA) where: Base-Base interactions energy: -945.226 where: short stacking energy: -375.219 Base-Backbone interact. energy: -1.120 local terms energy: -346.863532 where: bonds (distance) C4'-P energy: -68.415 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -98.370 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1260.144935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.144935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.498001 (E_RNA) where: Base-Base interactions energy: -909.794 where: short stacking energy: -341.919 Base-Backbone interact. energy: 0.702 local terms energy: -354.405528 where: bonds (distance) C4'-P energy: -65.474 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -101.781 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1585.963453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.963453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.822959 (E_RNA) where: Base-Base interactions energy: -1142.821 where: short stacking energy: -457.807 Base-Backbone interact. energy: -1.712 local terms energy: -444.289706 where: bonds (distance) C4'-P energy: -83.029 bonds (distance) P-C4' energy: -82.565 flat angles C4'-P-C4' energy: -94.121 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -122.205 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1530.075994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.075994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.782949 (E_RNA) where: Base-Base interactions energy: -1115.032 where: short stacking energy: -443.012 Base-Backbone interact. energy: 5.055 local terms energy: -423.805951 where: bonds (distance) C4'-P energy: -73.873 bonds (distance) P-C4' energy: -74.498 flat angles C4'-P-C4' energy: -89.489 flat angles P-C4'-P energy: -62.894 tors. eta vs tors. theta energy: -123.052 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1524.210360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.210360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.090551 (E_RNA) where: Base-Base interactions energy: -1082.075 where: short stacking energy: -438.551 Base-Backbone interact. energy: -2.006 local terms energy: -441.009597 where: bonds (distance) C4'-P energy: -70.010 bonds (distance) P-C4' energy: -84.140 flat angles C4'-P-C4' energy: -97.602 flat angles P-C4'-P energy: -65.332 tors. eta vs tors. theta energy: -123.925 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: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1481.707389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.707389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.765297 (E_RNA) where: Base-Base interactions energy: -1078.853 where: short stacking energy: -401.157 Base-Backbone interact. energy: -0.663 local terms energy: -403.248690 where: bonds (distance) C4'-P energy: -81.153 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -88.575 flat angles P-C4'-P energy: -64.460 tors. eta vs tors. theta energy: -111.192 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: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1440.081248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.081248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.789891 (E_RNA) where: Base-Base interactions energy: -1046.034 where: short stacking energy: -418.655 Base-Backbone interact. energy: -1.287 local terms energy: -393.469620 where: bonds (distance) C4'-P energy: -74.920 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -86.653 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -110.134 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1415.185260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.185260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.317001 (E_RNA) where: Base-Base interactions energy: -1003.358 where: short stacking energy: -401.428 Base-Backbone interact. energy: -2.448 local terms energy: -411.510831 where: bonds (distance) C4'-P energy: -74.800 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -93.521 flat angles P-C4'-P energy: -59.120 tors. eta vs tors. theta energy: -113.076 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1339.620944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.620944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.269273 (E_RNA) where: Base-Base interactions energy: -960.134 where: short stacking energy: -400.712 Base-Backbone interact. energy: -1.278 local terms energy: -379.856670 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -79.499 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -113.873 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1298.068262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.068262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.938033 (E_RNA) where: Base-Base interactions energy: -955.569 where: short stacking energy: -378.671 Base-Backbone interact. energy: -0.553 local terms energy: -351.815801 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -74.226 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -110.300 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1254.124487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.124487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.494459 (E_RNA) where: Base-Base interactions energy: -918.771 where: short stacking energy: -356.620 Base-Backbone interact. energy: -2.117 local terms energy: -335.924192 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -82.515 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -86.214 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1207.903511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.903511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.368449 (E_RNA) where: Base-Base interactions energy: -865.169 where: short stacking energy: -342.290 Base-Backbone interact. energy: -1.236 local terms energy: -344.963479 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -73.393 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -103.773 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1597.922487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.922487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.627390 (E_RNA) where: Base-Base interactions energy: -1161.413 where: short stacking energy: -467.860 Base-Backbone interact. energy: -0.143 local terms energy: -440.071563 where: bonds (distance) C4'-P energy: -79.233 bonds (distance) P-C4' energy: -80.737 flat angles C4'-P-C4' energy: -88.533 flat angles P-C4'-P energy: -56.777 tors. eta vs tors. theta energy: -134.791 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1541.952463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.952463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.785965 (E_RNA) where: Base-Base interactions energy: -1093.221 where: short stacking energy: -435.420 Base-Backbone interact. energy: 0.368 local terms energy: -452.933311 where: bonds (distance) C4'-P energy: -77.926 bonds (distance) P-C4' energy: -80.971 flat angles C4'-P-C4' energy: -96.874 flat angles P-C4'-P energy: -70.839 tors. eta vs tors. theta energy: -126.323 Dist. restrs. and SS energy: 3.834 (S_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: 421 Temperature: 1.000000 Total energy: -1509.575283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.575283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.244721 (E_RNA) where: Base-Base interactions energy: -1087.497 where: short stacking energy: -438.617 Base-Backbone interact. energy: -1.249 local terms energy: -421.498419 where: bonds (distance) C4'-P energy: -63.844 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -98.272 flat angles P-C4'-P energy: -63.811 tors. eta vs tors. theta energy: -120.489 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1465.062989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.062989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.226487 (E_RNA) where: Base-Base interactions energy: -1055.931 where: short stacking energy: -402.937 Base-Backbone interact. energy: -1.152 local terms energy: -409.517307 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -76.385 flat angles C4'-P-C4' energy: -90.658 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -114.371 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1419.262775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.262775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.008358 (E_RNA) where: Base-Base interactions energy: -1020.652 where: short stacking energy: -409.614 Base-Backbone interact. energy: -1.176 local terms energy: -399.180416 where: bonds (distance) C4'-P energy: -73.990 bonds (distance) P-C4' energy: -74.961 flat angles C4'-P-C4' energy: -86.945 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -111.937 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1400.184121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.184121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.276102 (E_RNA) where: Base-Base interactions energy: -1013.637 where: short stacking energy: -387.369 Base-Backbone interact. energy: -1.434 local terms energy: -389.205014 where: bonds (distance) C4'-P energy: -66.806 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -83.581 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -106.938 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1344.837779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.837779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.242527 (E_RNA) where: Base-Base interactions energy: -976.053 where: short stacking energy: -377.019 Base-Backbone interact. energy: -0.183 local terms energy: -369.336699 where: bonds (distance) C4'-P energy: -68.029 bonds (distance) P-C4' energy: -75.860 flat angles C4'-P-C4' energy: -73.585 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -102.120 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1285.929822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.929822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.559077 (E_RNA) where: Base-Base interactions energy: -924.745 where: short stacking energy: -362.479 Base-Backbone interact. energy: -1.185 local terms energy: -364.628795 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -77.953 flat angles P-C4'-P energy: -56.870 tors. eta vs tors. theta energy: -100.355 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1253.301973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.301973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.699304 (E_RNA) where: Base-Base interactions energy: -925.302 where: short stacking energy: -373.717 Base-Backbone interact. energy: -0.060 local terms energy: -332.337190 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -96.210 Dist. restrs. and SS energy: 4.397 (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: 421 Temperature: 1.350000 Total energy: -1222.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.431384 (E_RNA) where: Base-Base interactions energy: -880.395 where: short stacking energy: -331.892 Base-Backbone interact. energy: 0.832 local terms energy: -351.868639 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -77.910 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -47.150 tors. eta vs tors. theta energy: -89.793 Dist. restrs. and SS energy: 8.597 (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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1571.404470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.404470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.614003 (E_RNA) where: Base-Base interactions energy: -1111.240 where: short stacking energy: -450.023 Base-Backbone interact. energy: 1.250 local terms energy: -464.624227 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -83.563 flat angles C4'-P-C4' energy: -105.384 flat angles P-C4'-P energy: -63.476 tors. eta vs tors. theta energy: -133.332 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1581.863276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.863276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.497655 (E_RNA) where: Base-Base interactions energy: -1135.021 where: short stacking energy: -449.111 Base-Backbone interact. energy: -1.236 local terms energy: -449.241286 where: bonds (distance) C4'-P energy: -76.094 bonds (distance) P-C4' energy: -82.441 flat angles C4'-P-C4' energy: -99.687 flat angles P-C4'-P energy: -56.032 tors. eta vs tors. theta energy: -134.987 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1492.641346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.641346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.128882 (E_RNA) where: Base-Base interactions energy: -1063.341 where: short stacking energy: -429.798 Base-Backbone interact. energy: -1.558 local terms energy: -429.229895 where: bonds (distance) C4'-P energy: -70.693 bonds (distance) P-C4' energy: -79.447 flat angles C4'-P-C4' energy: -89.680 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -124.012 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1493.557001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.557001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.920272 (E_RNA) where: Base-Base interactions energy: -1099.340 where: short stacking energy: -419.943 Base-Backbone interact. energy: -0.421 local terms energy: -397.559978 where: bonds (distance) C4'-P energy: -69.961 bonds (distance) P-C4' energy: -71.888 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -125.167 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1451.131682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.131682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.652311 (E_RNA) where: Base-Base interactions energy: -1052.626 where: short stacking energy: -422.622 Base-Backbone interact. energy: -2.344 local terms energy: -397.682506 where: bonds (distance) C4'-P energy: -72.386 bonds (distance) P-C4' energy: -88.589 flat angles C4'-P-C4' energy: -78.127 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -112.901 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1390.282364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.282364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.502037 (E_RNA) where: Base-Base interactions energy: -1026.138 where: short stacking energy: -391.240 Base-Backbone interact. energy: -0.665 local terms energy: -369.699247 where: bonds (distance) C4'-P energy: -70.568 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -82.260 flat angles P-C4'-P energy: -53.436 tors. eta vs tors. theta energy: -103.084 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1337.639602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.639602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.477706 (E_RNA) where: Base-Base interactions energy: -954.614 where: short stacking energy: -368.364 Base-Backbone interact. energy: -0.698 local terms energy: -384.166415 where: bonds (distance) C4'-P energy: -71.315 bonds (distance) P-C4' energy: -79.671 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -55.087 tors. eta vs tors. theta energy: -104.948 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1274.152623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.152623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.672564 (E_RNA) where: Base-Base interactions energy: -921.710 where: short stacking energy: -362.801 Base-Backbone interact. energy: 8.224 local terms energy: -367.723158 where: bonds (distance) C4'-P energy: -66.773 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -81.723 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -99.913 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1230.589468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.589468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.496731 (E_RNA) where: Base-Base interactions energy: -899.576 where: short stacking energy: -365.215 Base-Backbone interact. energy: 4.718 local terms energy: -340.639415 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: -102.490 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1239.224517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.224517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.143205 (E_RNA) where: Base-Base interactions energy: -897.752 where: short stacking energy: -360.162 Base-Backbone interact. energy: 0.895 local terms energy: -346.286605 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -96.486 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1584.756206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.756206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.555960 (E_RNA) where: Base-Base interactions energy: -1119.063 where: short stacking energy: -459.249 Base-Backbone interact. energy: -0.411 local terms energy: -466.082642 where: bonds (distance) C4'-P energy: -89.132 bonds (distance) P-C4' energy: -94.876 flat angles C4'-P-C4' energy: -90.322 flat angles P-C4'-P energy: -62.092 tors. eta vs tors. theta energy: -129.660 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: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1555.338021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.338021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.076372 (E_RNA) where: Base-Base interactions energy: -1119.576 where: short stacking energy: -463.497 Base-Backbone interact. energy: -0.490 local terms energy: -437.010214 where: bonds (distance) C4'-P energy: -83.627 bonds (distance) P-C4' energy: -78.228 flat angles C4'-P-C4' energy: -89.543 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -129.753 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1472.963182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.963182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.780862 (E_RNA) where: Base-Base interactions energy: -1054.419 where: short stacking energy: -430.002 Base-Backbone interact. energy: -0.569 local terms energy: -419.792032 where: bonds (distance) C4'-P energy: -83.543 bonds (distance) P-C4' energy: -67.394 flat angles C4'-P-C4' energy: -85.452 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -117.723 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1512.375471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.375471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.546271 (E_RNA) where: Base-Base interactions energy: -1093.174 where: short stacking energy: -436.780 Base-Backbone interact. energy: -1.061 local terms energy: -421.368426 where: bonds (distance) C4'-P energy: -70.808 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -95.797 flat angles P-C4'-P energy: -53.443 tors. eta vs tors. theta energy: -118.711 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1432.655457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.655457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.802268 (E_RNA) where: Base-Base interactions energy: -1029.556 where: short stacking energy: -412.052 Base-Backbone interact. energy: -0.596 local terms energy: -406.650443 where: bonds (distance) C4'-P energy: -79.219 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -82.612 flat angles P-C4'-P energy: -63.326 tors. eta vs tors. theta energy: -114.258 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1359.178872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.178872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.626355 (E_RNA) where: Base-Base interactions energy: -999.019 where: short stacking energy: -384.864 Base-Backbone interact. energy: 0.291 local terms energy: -361.898438 where: bonds (distance) C4'-P energy: -65.333 bonds (distance) P-C4' energy: -76.872 flat angles C4'-P-C4' energy: -78.736 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -98.965 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1368.995031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.995031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.921815 (E_RNA) where: Base-Base interactions energy: -983.082 where: short stacking energy: -382.445 Base-Backbone interact. energy: -0.482 local terms energy: -388.357433 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -78.741 flat angles P-C4'-P energy: -54.632 tors. eta vs tors. theta energy: -118.055 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1274.714218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.714218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.700209 (E_RNA) where: Base-Base interactions energy: -932.919 where: short stacking energy: -366.673 Base-Backbone interact. energy: -0.592 local terms energy: -345.189401 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -75.464 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -101.682 Dist. restrs. and SS energy: 3.986 (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: 423 Temperature: 1.300000 Total energy: -1256.335725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.335725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.465486 (E_RNA) where: Base-Base interactions energy: -911.731 where: short stacking energy: -363.946 Base-Backbone interact. energy: 2.524 local terms energy: -352.258122 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -101.403 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1263.682995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.682995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.378180 (E_RNA) where: Base-Base interactions energy: -917.501 where: short stacking energy: -374.946 Base-Backbone interact. energy: 1.491 local terms energy: -352.367972 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -99.321 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1603.168316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.168316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.662056 (E_RNA) where: Base-Base interactions energy: -1152.467 where: short stacking energy: -466.734 Base-Backbone interact. energy: -1.146 local terms energy: -453.049449 where: bonds (distance) C4'-P energy: -85.825 bonds (distance) P-C4' energy: -75.182 flat angles C4'-P-C4' energy: -93.520 flat angles P-C4'-P energy: -66.506 tors. eta vs tors. theta energy: -132.016 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: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1553.794511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.794511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.311915 (E_RNA) where: Base-Base interactions energy: -1099.918 where: short stacking energy: -447.362 Base-Backbone interact. energy: 1.697 local terms energy: -456.091091 where: bonds (distance) C4'-P energy: -75.674 bonds (distance) P-C4' energy: -79.794 flat angles C4'-P-C4' energy: -99.239 flat angles P-C4'-P energy: -69.373 tors. eta vs tors. theta energy: -132.011 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1520.686565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.686565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.886499 (E_RNA) where: Base-Base interactions energy: -1096.938 where: short stacking energy: -424.155 Base-Backbone interact. energy: -0.920 local terms energy: -424.728297 where: bonds (distance) C4'-P energy: -79.857 bonds (distance) P-C4' energy: -75.279 flat angles C4'-P-C4' energy: -96.027 flat angles P-C4'-P energy: -55.602 tors. eta vs tors. theta energy: -117.964 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1475.041675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.041675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.212686 (E_RNA) where: Base-Base interactions energy: -1048.072 where: short stacking energy: -428.636 Base-Backbone interact. energy: 0.655 local terms energy: -428.795709 where: bonds (distance) C4'-P energy: -69.410 bonds (distance) P-C4' energy: -77.739 flat angles C4'-P-C4' energy: -97.316 flat angles P-C4'-P energy: -61.934 tors. eta vs tors. theta energy: -122.396 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1415.665389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.665389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.294594 (E_RNA) where: Base-Base interactions energy: -1032.103 where: short stacking energy: -412.074 Base-Backbone interact. energy: -1.925 local terms energy: -382.681155 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -89.446 flat angles P-C4'-P energy: -57.956 tors. eta vs tors. theta energy: -108.715 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1364.180923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.180923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.218157 (E_RNA) where: Base-Base interactions energy: -986.686 where: short stacking energy: -392.369 Base-Backbone interact. energy: -0.792 local terms energy: -377.740323 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -83.182 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -114.689 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1354.521627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.521627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.309650 (E_RNA) where: Base-Base interactions energy: -969.126 where: short stacking energy: -387.313 Base-Backbone interact. energy: -1.099 local terms energy: -386.084979 where: bonds (distance) C4'-P energy: -65.977 bonds (distance) P-C4' energy: -75.402 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -58.491 tors. eta vs tors. theta energy: -116.343 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1307.229516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.229516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.441150 (E_RNA) where: Base-Base interactions energy: -936.306 where: short stacking energy: -368.100 Base-Backbone interact. energy: 0.023 local terms energy: -376.158472 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -76.525 flat angles C4'-P-C4' energy: -85.425 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -98.828 Dist. restrs. and SS energy: 5.212 (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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1255.397131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.397131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.987512 (E_RNA) where: Base-Base interactions energy: -922.921 where: short stacking energy: -367.124 Base-Backbone interact. energy: 7.907 local terms energy: -344.973453 where: bonds (distance) C4'-P energy: -62.061 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -74.353 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -98.414 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: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1201.895203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.895203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.369076 (E_RNA) where: Base-Base interactions energy: -899.931 where: short stacking energy: -342.461 Base-Backbone interact. energy: 2.727 local terms energy: -310.164186 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -75.034 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -88.956 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1604.764679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.764679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.408280 (E_RNA) where: Base-Base interactions energy: -1164.332 where: short stacking energy: -446.360 Base-Backbone interact. energy: -0.798 local terms energy: -441.278034 where: bonds (distance) C4'-P energy: -86.169 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -90.099 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -126.101 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: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1542.834576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.834576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.915693 (E_RNA) where: Base-Base interactions energy: -1117.727 where: short stacking energy: -452.301 Base-Backbone interact. energy: -0.404 local terms energy: -425.785119 where: bonds (distance) C4'-P energy: -76.882 bonds (distance) P-C4' energy: -79.787 flat angles C4'-P-C4' energy: -90.270 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -129.604 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: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1514.281661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.281661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.922999 (E_RNA) where: Base-Base interactions energy: -1102.691 where: short stacking energy: -441.416 Base-Backbone interact. energy: 4.839 local terms energy: -417.071585 where: bonds (distance) C4'-P energy: -62.583 bonds (distance) P-C4' energy: -82.642 flat angles C4'-P-C4' energy: -95.169 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -116.388 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1473.380022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.380022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.261357 (E_RNA) where: Base-Base interactions energy: -1061.529 where: short stacking energy: -417.147 Base-Backbone interact. energy: -2.340 local terms energy: -410.392512 where: bonds (distance) C4'-P energy: -70.319 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -94.804 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -114.381 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1442.016577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.016577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.977893 (E_RNA) where: Base-Base interactions energy: -1038.965 where: short stacking energy: -411.285 Base-Backbone interact. energy: -0.364 local terms energy: -403.701229 where: bonds (distance) C4'-P energy: -68.302 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -81.020 flat angles P-C4'-P energy: -58.585 tors. eta vs tors. theta energy: -113.956 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1356.064713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.064713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.281860 (E_RNA) where: Base-Base interactions energy: -966.343 where: short stacking energy: -376.503 Base-Backbone interact. energy: -0.319 local terms energy: -393.619887 where: bonds (distance) C4'-P energy: -79.691 bonds (distance) P-C4' energy: -71.083 flat angles C4'-P-C4' energy: -85.546 flat angles P-C4'-P energy: -56.513 tors. eta vs tors. theta energy: -100.787 Dist. restrs. and SS energy: 4.217 (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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1340.997526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.997526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.760215 (E_RNA) where: Base-Base interactions energy: -977.866 where: short stacking energy: -382.542 Base-Backbone interact. energy: 3.468 local terms energy: -368.362099 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -86.072 flat angles P-C4'-P energy: -52.552 tors. eta vs tors. theta energy: -100.475 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1296.428650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.428650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.431740 (E_RNA) where: Base-Base interactions energy: -940.079 where: short stacking energy: -373.148 Base-Backbone interact. energy: 0.857 local terms energy: -362.210062 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -71.612 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -101.695 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1257.606484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.606484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.151148 (E_RNA) where: Base-Base interactions energy: -925.290 where: short stacking energy: -360.522 Base-Backbone interact. energy: -1.054 local terms energy: -332.807192 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -92.575 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1232.803142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.803142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.939448 (E_RNA) where: Base-Base interactions energy: -877.900 where: short stacking energy: -345.912 Base-Backbone interact. energy: 0.301 local terms energy: -359.340297 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -49.211 tors. eta vs tors. theta energy: -98.146 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1618.247744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.247744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.242474 (E_RNA) where: Base-Base interactions energy: -1170.104 where: short stacking energy: -460.153 Base-Backbone interact. energy: 1.772 local terms energy: -452.909710 where: bonds (distance) C4'-P energy: -76.546 bonds (distance) P-C4' energy: -83.880 flat angles C4'-P-C4' energy: -98.219 flat angles P-C4'-P energy: -62.216 tors. eta vs tors. theta energy: -132.048 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1542.503781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.503781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.870124 (E_RNA) where: Base-Base interactions energy: -1103.764 where: short stacking energy: -439.752 Base-Backbone interact. energy: -0.027 local terms energy: -439.078694 where: bonds (distance) C4'-P energy: -80.163 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -93.767 flat angles P-C4'-P energy: -60.488 tors. eta vs tors. theta energy: -135.145 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1527.255281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.255281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.012421 (E_RNA) where: Base-Base interactions energy: -1083.855 where: short stacking energy: -426.306 Base-Backbone interact. energy: -2.555 local terms energy: -441.602162 where: bonds (distance) C4'-P energy: -79.646 bonds (distance) P-C4' energy: -80.369 flat angles C4'-P-C4' energy: -92.794 flat angles P-C4'-P energy: -65.522 tors. eta vs tors. theta energy: -123.272 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1497.501780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.501780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.163309 (E_RNA) where: Base-Base interactions energy: -1104.851 where: short stacking energy: -425.450 Base-Backbone interact. energy: 0.790 local terms energy: -394.369962 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -70.886 flat angles C4'-P-C4' energy: -78.209 flat angles P-C4'-P energy: -53.790 tors. eta vs tors. theta energy: -121.401 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1397.950755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.950755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.822859 (E_RNA) where: Base-Base interactions energy: -995.575 where: short stacking energy: -404.214 Base-Backbone interact. energy: -1.642 local terms energy: -401.605772 where: bonds (distance) C4'-P energy: -69.375 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -90.832 flat angles P-C4'-P energy: -58.168 tors. eta vs tors. theta energy: -114.816 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1355.585048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.585048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.322333 (E_RNA) where: Base-Base interactions energy: -976.975 where: short stacking energy: -399.419 Base-Backbone interact. energy: -0.125 local terms energy: -382.222323 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -92.087 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1301.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.636991 (E_RNA) where: Base-Base interactions energy: -942.501 where: short stacking energy: -386.631 Base-Backbone interact. energy: 1.176 local terms energy: -364.312312 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -87.468 flat angles P-C4'-P energy: -58.427 tors. eta vs tors. theta energy: -97.785 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1282.597436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.597436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.166684 (E_RNA) where: Base-Base interactions energy: -926.320 where: short stacking energy: -355.408 Base-Backbone interact. energy: -2.256 local terms energy: -359.591056 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -89.157 flat angles P-C4'-P energy: -50.292 tors. eta vs tors. theta energy: -102.159 Dist. restrs. and SS energy: 5.569 (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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1242.539322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.539322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.201692 (E_RNA) where: Base-Base interactions energy: -911.294 where: short stacking energy: -350.257 Base-Backbone interact. energy: -0.136 local terms energy: -332.771598 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -77.254 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1237.792557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.792557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.818451 (E_RNA) where: Base-Base interactions energy: -891.695 where: short stacking energy: -340.300 Base-Backbone interact. energy: -1.466 local terms energy: -347.022405 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -77.011 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -49.834 tors. eta vs tors. theta energy: -85.821 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1613.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.668522 (E_RNA) where: Base-Base interactions energy: -1164.642 where: short stacking energy: -459.019 Base-Backbone interact. energy: -1.591 local terms energy: -449.435198 where: bonds (distance) C4'-P energy: -78.132 bonds (distance) P-C4' energy: -77.160 flat angles C4'-P-C4' energy: -95.853 flat angles P-C4'-P energy: -63.425 tors. eta vs tors. theta energy: -134.866 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1546.756563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.756563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.977387 (E_RNA) where: Base-Base interactions energy: -1109.131 where: short stacking energy: -466.520 Base-Backbone interact. energy: -1.749 local terms energy: -437.399112 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -73.907 flat angles C4'-P-C4' energy: -98.038 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: -127.161 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1538.576913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.576913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.192810 (E_RNA) where: Base-Base interactions energy: -1122.042 where: short stacking energy: -434.640 Base-Backbone interact. energy: -0.111 local terms energy: -417.039169 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -86.985 flat angles C4'-P-C4' energy: -92.575 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -122.461 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1492.565147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.565147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.182646 (E_RNA) where: Base-Base interactions energy: -1093.385 where: short stacking energy: -419.149 Base-Backbone interact. energy: -2.177 local terms energy: -397.620467 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -85.395 flat angles C4'-P-C4' energy: -86.644 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -115.439 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1395.415636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.415636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.915646 (E_RNA) where: Base-Base interactions energy: -993.477 where: short stacking energy: -402.762 Base-Backbone interact. energy: 1.553 local terms energy: -404.991593 where: bonds (distance) C4'-P energy: -76.322 bonds (distance) P-C4' energy: -76.377 flat angles C4'-P-C4' energy: -89.276 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -113.215 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1350.924169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.924169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.787863 (E_RNA) where: Base-Base interactions energy: -982.352 where: short stacking energy: -396.144 Base-Backbone interact. energy: -0.843 local terms energy: -372.592715 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -81.395 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -107.094 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1322.630312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.630312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.441285 (E_RNA) where: Base-Base interactions energy: -971.645 where: short stacking energy: -368.420 Base-Backbone interact. energy: 0.606 local terms energy: -354.402093 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -100.632 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1270.165856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.165856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.994634 (E_RNA) where: Base-Base interactions energy: -921.480 where: short stacking energy: -358.000 Base-Backbone interact. energy: -1.879 local terms energy: -349.636417 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -71.270 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -101.556 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1253.929275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.929275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.653100 (E_RNA) where: Base-Base interactions energy: -921.852 where: short stacking energy: -354.400 Base-Backbone interact. energy: 3.435 local terms energy: -339.236004 where: bonds (distance) C4'-P energy: -65.395 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -70.654 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -87.826 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1236.627261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.627261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.092183 (E_RNA) where: Base-Base interactions energy: -913.660 where: short stacking energy: -364.443 Base-Backbone interact. energy: 0.988 local terms energy: -327.359638 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -99.919 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1609.764616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.764616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.231325 (E_RNA) where: Base-Base interactions energy: -1169.525 where: short stacking energy: -463.621 Base-Backbone interact. energy: -0.493 local terms energy: -442.212922 where: bonds (distance) C4'-P energy: -84.433 bonds (distance) P-C4' energy: -72.521 flat angles C4'-P-C4' energy: -86.367 flat angles P-C4'-P energy: -62.678 tors. eta vs tors. theta energy: -136.214 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1566.060596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.060596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.680046 (E_RNA) where: Base-Base interactions energy: -1119.265 where: short stacking energy: -460.485 Base-Backbone interact. energy: -2.107 local terms energy: -445.307761 where: bonds (distance) C4'-P energy: -79.544 bonds (distance) P-C4' energy: -78.270 flat angles C4'-P-C4' energy: -90.485 flat angles P-C4'-P energy: -67.461 tors. eta vs tors. theta energy: -129.548 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1553.299262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.299262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.326468 (E_RNA) where: Base-Base interactions energy: -1123.133 where: short stacking energy: -450.089 Base-Backbone interact. energy: -0.651 local terms energy: -430.542474 where: bonds (distance) C4'-P energy: -75.699 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -95.487 flat angles P-C4'-P energy: -58.966 tors. eta vs tors. theta energy: -127.000 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1490.193502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.193502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.351073 (E_RNA) where: Base-Base interactions energy: -1065.889 where: short stacking energy: -425.022 Base-Backbone interact. energy: -1.151 local terms energy: -424.311796 where: bonds (distance) C4'-P energy: -86.358 bonds (distance) P-C4' energy: -83.068 flat angles C4'-P-C4' energy: -82.970 flat angles P-C4'-P energy: -52.938 tors. eta vs tors. theta energy: -118.978 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1402.153301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.153301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.756651 (E_RNA) where: Base-Base interactions energy: -989.680 where: short stacking energy: -389.921 Base-Backbone interact. energy: -3.936 local terms energy: -410.140075 where: bonds (distance) C4'-P energy: -68.581 bonds (distance) P-C4' energy: -75.958 flat angles C4'-P-C4' energy: -91.920 flat angles P-C4'-P energy: -65.159 tors. eta vs tors. theta energy: -108.521 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: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1345.141919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.141919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.294565 (E_RNA) where: Base-Base interactions energy: -951.697 where: short stacking energy: -385.593 Base-Backbone interact. energy: -0.418 local terms energy: -399.179828 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -80.269 flat angles C4'-P-C4' energy: -93.135 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -109.392 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1319.069736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.069736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.065096 (E_RNA) where: Base-Base interactions energy: -927.808 where: short stacking energy: -377.884 Base-Backbone interact. energy: 1.344 local terms energy: -395.601495 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -68.948 flat angles C4'-P-C4' energy: -91.153 flat angles P-C4'-P energy: -64.506 tors. eta vs tors. theta energy: -102.017 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: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1299.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.916741 (E_RNA) where: Base-Base interactions energy: -932.636 where: short stacking energy: -378.891 Base-Backbone interact. energy: -1.723 local terms energy: -371.557978 where: bonds (distance) C4'-P energy: -73.404 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -79.102 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -98.207 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1292.200118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.200118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.830228 (E_RNA) where: Base-Base interactions energy: -935.624 where: short stacking energy: -372.975 Base-Backbone interact. energy: 1.595 local terms energy: -362.801654 where: bonds (distance) C4'-P energy: -68.316 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -73.144 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -103.328 Dist. restrs. and SS energy: 4.630 (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: 428 Temperature: 1.350000 Total energy: -1251.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.971243 (E_RNA) where: Base-Base interactions energy: -913.165 where: short stacking energy: -368.692 Base-Backbone interact. energy: -1.112 local terms energy: -338.695002 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -68.236 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -105.088 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1632.531889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.531889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.983655 (E_RNA) where: Base-Base interactions energy: -1175.878 where: short stacking energy: -471.114 Base-Backbone interact. energy: 1.572 local terms energy: -461.677430 where: bonds (distance) C4'-P energy: -84.842 bonds (distance) P-C4' energy: -79.848 flat angles C4'-P-C4' energy: -91.473 flat angles P-C4'-P energy: -68.121 tors. eta vs tors. theta energy: -137.393 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1559.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.519450 (E_RNA) where: Base-Base interactions energy: -1118.602 where: short stacking energy: -457.909 Base-Backbone interact. energy: -0.607 local terms energy: -441.310261 where: bonds (distance) C4'-P energy: -76.200 bonds (distance) P-C4' energy: -74.617 flat angles C4'-P-C4' energy: -98.564 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -130.644 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: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1536.735635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.735635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.942949 (E_RNA) where: Base-Base interactions energy: -1112.894 where: short stacking energy: -435.170 Base-Backbone interact. energy: 0.742 local terms energy: -425.790895 where: bonds (distance) C4'-P energy: -65.679 bonds (distance) P-C4' energy: -76.331 flat angles C4'-P-C4' energy: -92.246 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -127.165 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1484.801221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.801221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.714647 (E_RNA) where: Base-Base interactions energy: -1077.975 where: short stacking energy: -418.641 Base-Backbone interact. energy: -1.408 local terms energy: -406.331351 where: bonds (distance) C4'-P energy: -78.297 bonds (distance) P-C4' energy: -68.990 flat angles C4'-P-C4' energy: -89.381 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -119.534 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1370.262878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.262878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.098096 (E_RNA) where: Base-Base interactions energy: -977.330 where: short stacking energy: -385.191 Base-Backbone interact. energy: 1.108 local terms energy: -395.877043 where: bonds (distance) C4'-P energy: -81.348 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -94.277 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -99.389 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1359.588560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.588560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.441740 (E_RNA) where: Base-Base interactions energy: -973.459 where: short stacking energy: -415.149 Base-Backbone interact. energy: -0.245 local terms energy: -391.738206 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -87.154 flat angles P-C4'-P energy: -64.417 tors. eta vs tors. theta energy: -107.190 Dist. restrs. and SS energy: 5.853 (S_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: 429 Temperature: 1.200000 Total energy: -1337.402697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.402697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.027689 (E_RNA) where: Base-Base interactions energy: -971.224 where: short stacking energy: -393.472 Base-Backbone interact. energy: -3.118 local terms energy: -367.686246 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -111.370 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1265.072697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.072697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.599622 (E_RNA) where: Base-Base interactions energy: -932.028 where: short stacking energy: -352.599 Base-Backbone interact. energy: -1.515 local terms energy: -336.057194 where: bonds (distance) C4'-P energy: -71.758 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -90.733 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. 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: -1250.334694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.334694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.357117 (E_RNA) where: Base-Base interactions energy: -906.717 where: short stacking energy: -347.971 Base-Backbone interact. energy: -1.329 local terms energy: -351.310619 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -85.141 flat angles C4'-P-C4' energy: -80.113 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -95.732 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1237.597462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.597462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.937953 (E_RNA) where: Base-Base interactions energy: -912.945 where: short stacking energy: -363.559 Base-Backbone interact. energy: -0.570 local terms energy: -326.422932 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -59.649 flat angles C4'-P-C4' energy: -75.157 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -101.898 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: 430 Temperature: 0.900000 Total energy: -1619.093152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.093152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.396813 (E_RNA) where: Base-Base interactions energy: -1153.698 where: short stacking energy: -463.902 Base-Backbone interact. energy: 0.439 local terms energy: -468.138369 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -85.988 flat angles C4'-P-C4' energy: -94.537 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -138.510 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1556.095608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.095608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.482366 (E_RNA) where: Base-Base interactions energy: -1114.463 where: short stacking energy: -443.072 Base-Backbone interact. energy: -0.551 local terms energy: -442.468517 where: bonds (distance) C4'-P energy: -76.728 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -93.825 flat angles P-C4'-P energy: -69.170 tors. eta vs tors. theta energy: -128.086 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: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1500.887013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.887013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.278762 (E_RNA) where: Base-Base interactions energy: -1081.876 where: short stacking energy: -432.053 Base-Backbone interact. energy: -2.252 local terms energy: -418.151227 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -82.466 flat angles C4'-P-C4' energy: -94.079 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -114.911 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: 430 Temperature: 1.050000 Total energy: -1497.852659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.852659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.529767 (E_RNA) where: Base-Base interactions energy: -1081.706 where: short stacking energy: -417.166 Base-Backbone interact. energy: -0.305 local terms energy: -416.517883 where: bonds (distance) C4'-P energy: -69.920 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -87.741 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -122.462 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: 430 Temperature: 1.100000 Total energy: -1358.915570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.915570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.171830 (E_RNA) where: Base-Base interactions energy: -969.828 where: short stacking energy: -388.941 Base-Backbone interact. energy: 1.604 local terms energy: -392.947297 where: bonds (distance) C4'-P energy: -73.530 bonds (distance) P-C4' energy: -79.435 flat angles C4'-P-C4' energy: -86.621 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -105.087 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1341.929546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.929546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.449907 (E_RNA) where: Base-Base interactions energy: -960.963 where: short stacking energy: -382.477 Base-Backbone interact. energy: -1.377 local terms energy: -381.109650 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -73.258 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -60.055 tors. eta vs tors. theta energy: -97.972 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1327.966007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.966007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.533231 (E_RNA) where: Base-Base interactions energy: -952.230 where: short stacking energy: -381.505 Base-Backbone interact. energy: -1.481 local terms energy: -376.822147 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -81.969 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -114.237 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1296.133684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.133684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.295541 (E_RNA) where: Base-Base interactions energy: -954.596 where: short stacking energy: -384.831 Base-Backbone interact. energy: 0.257 local terms energy: -349.957129 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -77.432 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -105.683 Dist. restrs. and SS energy: 8.162 (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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1281.013765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.013765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.214078 (E_RNA) where: Base-Base interactions energy: -919.501 where: short stacking energy: -368.558 Base-Backbone interact. energy: -2.285 local terms energy: -360.428141 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -54.244 tors. eta vs tors. theta energy: -98.518 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1239.949544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.949544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.775338 (E_RNA) where: Base-Base interactions energy: -923.567 where: short stacking energy: -349.930 Base-Backbone interact. energy: 6.138 local terms energy: -332.346211 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -76.846 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -102.551 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. 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: -1616.235050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.235050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.346675 (E_RNA) where: Base-Base interactions energy: -1159.446 where: short stacking energy: -463.778 Base-Backbone interact. energy: -0.971 local terms energy: -458.929691 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -84.769 flat angles C4'-P-C4' energy: -88.645 flat angles P-C4'-P energy: -65.803 tors. eta vs tors. theta energy: -134.458 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1553.944392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.944392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.378705 (E_RNA) where: Base-Base interactions energy: -1107.181 where: short stacking energy: -430.378 Base-Backbone interact. energy: -1.021 local terms energy: -446.177613 where: bonds (distance) C4'-P energy: -80.635 bonds (distance) P-C4' energy: -82.488 flat angles C4'-P-C4' energy: -99.639 flat angles P-C4'-P energy: -59.258 tors. eta vs tors. theta energy: -124.158 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1542.321027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.321027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.104378 (E_RNA) where: Base-Base interactions energy: -1096.294 where: short stacking energy: -439.601 Base-Backbone interact. energy: -2.379 local terms energy: -444.431884 where: bonds (distance) C4'-P energy: -75.387 bonds (distance) P-C4' energy: -77.483 flat angles C4'-P-C4' energy: -99.917 flat angles P-C4'-P energy: -62.511 tors. eta vs tors. theta energy: -129.135 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1482.412688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.412688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.541811 (E_RNA) where: Base-Base interactions energy: -1065.020 where: short stacking energy: -421.018 Base-Backbone interact. energy: -1.519 local terms energy: -417.002213 where: bonds (distance) C4'-P energy: -71.183 bonds (distance) P-C4' energy: -78.665 flat angles C4'-P-C4' energy: -90.600 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -119.205 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1402.340101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.340101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.190978 (E_RNA) where: Base-Base interactions energy: -993.486 where: short stacking energy: -402.933 Base-Backbone interact. energy: -0.660 local terms energy: -410.045143 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -89.035 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -113.432 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1328.846090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.846090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.200236 (E_RNA) where: Base-Base interactions energy: -967.724 where: short stacking energy: -387.998 Base-Backbone interact. energy: -1.502 local terms energy: -365.974345 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -64.900 tors. eta vs tors. theta energy: -100.874 Dist. restrs. and SS energy: 6.354 (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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1345.025901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.025901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.174085 (E_RNA) where: Base-Base interactions energy: -957.913 where: short stacking energy: -371.833 Base-Backbone interact. energy: -1.632 local terms energy: -390.628528 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -76.289 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -114.536 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1285.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.928409 (E_RNA) where: Base-Base interactions energy: -915.897 where: short stacking energy: -359.186 Base-Backbone interact. energy: -1.129 local terms energy: -369.902985 where: bonds (distance) C4'-P energy: -67.141 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -81.663 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -101.841 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1268.692602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.692602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.771778 (E_RNA) where: Base-Base interactions energy: -926.824 where: short stacking energy: -355.230 Base-Backbone interact. energy: -0.478 local terms energy: -346.469534 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -77.946 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -88.633 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1226.962489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.962489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.082016 (E_RNA) where: Base-Base interactions energy: -893.590 where: short stacking energy: -352.710 Base-Backbone interact. energy: -1.809 local terms energy: -337.682443 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -96.136 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. 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: -1623.730713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.730713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.355485 (E_RNA) where: Base-Base interactions energy: -1160.469 where: short stacking energy: -464.715 Base-Backbone interact. energy: -1.171 local terms energy: -465.715517 where: bonds (distance) C4'-P energy: -81.288 bonds (distance) P-C4' energy: -86.315 flat angles C4'-P-C4' energy: -93.276 flat angles P-C4'-P energy: -68.106 tors. eta vs tors. theta energy: -136.730 Dist. restrs. and SS energy: 3.625 (S_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: 432 Temperature: 0.950000 Total energy: -1525.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.448318 (E_RNA) where: Base-Base interactions energy: -1075.931 where: short stacking energy: -429.303 Base-Backbone interact. energy: -1.449 local terms energy: -449.068647 where: bonds (distance) C4'-P energy: -89.890 bonds (distance) P-C4' energy: -73.644 flat angles C4'-P-C4' energy: -83.562 flat angles P-C4'-P energy: -67.432 tors. eta vs tors. theta energy: -134.540 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1541.630570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.630570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.632383 (E_RNA) where: Base-Base interactions energy: -1108.625 where: short stacking energy: -441.989 Base-Backbone interact. energy: -1.376 local terms energy: -432.630648 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -85.535 flat angles C4'-P-C4' energy: -89.403 flat angles P-C4'-P energy: -62.793 tors. eta vs tors. theta energy: -128.209 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1489.996750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.996750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.910220 (E_RNA) where: Base-Base interactions energy: -1084.863 where: short stacking energy: -420.853 Base-Backbone interact. energy: -0.413 local terms energy: -405.633897 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -83.115 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -58.276 tors. eta vs tors. theta energy: -114.390 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1363.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.109748 (E_RNA) where: Base-Base interactions energy: -963.705 where: short stacking energy: -398.351 Base-Backbone interact. energy: 0.025 local terms energy: -401.429958 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -86.783 flat angles P-C4'-P energy: -62.498 tors. eta vs tors. theta energy: -106.430 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: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1323.949031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.949031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.975150 (E_RNA) where: Base-Base interactions energy: -950.759 where: short stacking energy: -379.333 Base-Backbone interact. energy: -1.374 local terms energy: -376.842015 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -100.122 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1297.888574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.888574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.109904 (E_RNA) where: Base-Base interactions energy: -931.491 where: short stacking energy: -365.358 Base-Backbone interact. energy: 0.390 local terms energy: -370.009555 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -70.050 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -55.559 tors. eta vs tors. theta energy: -102.305 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1276.698204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.698204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.265981 (E_RNA) where: Base-Base interactions energy: -928.490 where: short stacking energy: -359.496 Base-Backbone interact. energy: 1.285 local terms energy: -351.060621 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -70.566 flat angles C4'-P-C4' energy: -75.727 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -92.276 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1238.543213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.543213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.985361 (E_RNA) where: Base-Base interactions energy: -896.902 where: short stacking energy: -353.174 Base-Backbone interact. energy: 1.676 local terms energy: -348.759556 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -69.043 flat angles C4'-P-C4' energy: -80.102 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -86.525 Dist. restrs. and SS energy: 5.442 (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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1232.589795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.589795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.239882 (E_RNA) where: Base-Base interactions energy: -882.365 where: short stacking energy: -355.617 Base-Backbone interact. energy: 1.822 local terms energy: -354.697075 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -69.609 flat angles C4'-P-C4' energy: -76.635 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -100.337 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1614.794580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.794580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.802315 (E_RNA) where: Base-Base interactions energy: -1162.713 where: short stacking energy: -470.289 Base-Backbone interact. energy: -2.155 local terms energy: -451.934546 where: bonds (distance) C4'-P energy: -87.876 bonds (distance) P-C4' energy: -78.937 flat angles C4'-P-C4' energy: -85.762 flat angles P-C4'-P energy: -61.736 tors. eta vs tors. theta energy: -137.624 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1531.476908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.476908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.486061 (E_RNA) where: Base-Base interactions energy: -1070.437 where: short stacking energy: -435.342 Base-Backbone interact. energy: -0.944 local terms energy: -462.104992 where: bonds (distance) C4'-P energy: -81.980 bonds (distance) P-C4' energy: -87.685 flat angles C4'-P-C4' energy: -96.426 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -132.670 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1522.727340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.727340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.592809 (E_RNA) where: Base-Base interactions energy: -1084.820 where: short stacking energy: -437.909 Base-Backbone interact. energy: 0.772 local terms energy: -439.545666 where: bonds (distance) C4'-P energy: -79.544 bonds (distance) P-C4' energy: -80.420 flat angles C4'-P-C4' energy: -95.727 flat angles P-C4'-P energy: -63.198 tors. eta vs tors. theta energy: -120.657 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1453.256780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.256780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.897827 (E_RNA) where: Base-Base interactions energy: -1054.677 where: short stacking energy: -420.743 Base-Backbone interact. energy: 0.072 local terms energy: -399.293159 where: bonds (distance) C4'-P energy: -76.238 bonds (distance) P-C4' energy: -73.473 flat angles C4'-P-C4' energy: -88.516 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -115.477 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1381.960140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.960140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.828611 (E_RNA) where: Base-Base interactions energy: -988.700 where: short stacking energy: -400.020 Base-Backbone interact. energy: -0.340 local terms energy: -397.788817 where: bonds (distance) C4'-P energy: -82.565 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -84.623 flat angles P-C4'-P energy: -57.098 tors. eta vs tors. theta energy: -106.184 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: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1322.453878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.453878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.772329 (E_RNA) where: Base-Base interactions energy: -955.717 where: short stacking energy: -374.837 Base-Backbone interact. energy: -0.389 local terms energy: -368.666179 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -70.656 flat angles C4'-P-C4' energy: -82.420 flat angles P-C4'-P energy: -63.732 tors. eta vs tors. theta energy: -98.183 Dist. restrs. and SS energy: 2.318 (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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1295.381274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.381274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.968956 (E_RNA) where: Base-Base interactions energy: -925.189 where: short stacking energy: -372.039 Base-Backbone interact. energy: -0.017 local terms energy: -372.763299 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -68.504 flat angles C4'-P-C4' energy: -80.782 flat angles P-C4'-P energy: -63.358 tors. eta vs tors. theta energy: -97.507 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1278.231550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.231550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.990147 (E_RNA) where: Base-Base interactions energy: -914.814 where: short stacking energy: -358.083 Base-Backbone interact. energy: -0.443 local terms energy: -366.732758 where: bonds (distance) C4'-P energy: -63.945 bonds (distance) P-C4' energy: -83.249 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -91.413 Dist. restrs. and SS energy: 3.759 (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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1256.204149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.204149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.146560 (E_RNA) where: Base-Base interactions energy: -909.927 where: short stacking energy: -354.810 Base-Backbone interact. energy: -0.130 local terms energy: -348.089262 where: bonds (distance) C4'-P energy: -71.220 bonds (distance) P-C4' energy: -81.507 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -99.632 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1243.083104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.083104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.915518 (E_RNA) where: Base-Base interactions energy: -913.227 where: short stacking energy: -345.546 Base-Backbone interact. energy: -0.589 local terms energy: -331.099803 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -72.434 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -86.033 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1593.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.744436 (E_RNA) where: Base-Base interactions energy: -1147.037 where: short stacking energy: -453.730 Base-Backbone interact. energy: -1.625 local terms energy: -446.082643 where: bonds (distance) C4'-P energy: -80.542 bonds (distance) P-C4' energy: -81.660 flat angles C4'-P-C4' energy: -92.091 flat angles P-C4'-P energy: -62.553 tors. eta vs tors. theta energy: -129.237 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1529.011687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.011687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.762772 (E_RNA) where: Base-Base interactions energy: -1112.469 where: short stacking energy: -443.076 Base-Backbone interact. energy: -0.989 local terms energy: -416.305033 where: bonds (distance) C4'-P energy: -66.409 bonds (distance) P-C4' energy: -85.971 flat angles C4'-P-C4' energy: -90.898 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -115.776 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1531.882527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.882527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.616207 (E_RNA) where: Base-Base interactions energy: -1085.397 where: short stacking energy: -437.476 Base-Backbone interact. energy: 0.131 local terms energy: -448.350092 where: bonds (distance) C4'-P energy: -82.006 bonds (distance) P-C4' energy: -83.981 flat angles C4'-P-C4' energy: -92.222 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -128.437 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1473.103501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.103501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.272773 (E_RNA) where: Base-Base interactions energy: -1064.473 where: short stacking energy: -421.263 Base-Backbone interact. energy: 3.753 local terms energy: -412.552224 where: bonds (distance) C4'-P energy: -69.724 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -51.562 tors. eta vs tors. theta energy: -123.393 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1388.216837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.216837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.174933 (E_RNA) where: Base-Base interactions energy: -1010.802 where: short stacking energy: -390.920 Base-Backbone interact. energy: -1.062 local terms energy: -377.310646 where: bonds (distance) C4'-P energy: -72.166 bonds (distance) P-C4' energy: -79.348 flat angles C4'-P-C4' energy: -74.713 flat angles P-C4'-P energy: -42.083 tors. eta vs tors. theta energy: -109.002 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: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1328.099495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.099495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.492108 (E_RNA) where: Base-Base interactions energy: -962.416 where: short stacking energy: -378.766 Base-Backbone interact. energy: 3.456 local terms energy: -373.532060 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -76.993 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -95.688 Dist. restrs. and SS energy: 4.393 (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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1301.428365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.428365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.769354 (E_RNA) where: Base-Base interactions energy: -946.381 where: short stacking energy: -366.533 Base-Backbone interact. energy: 1.566 local terms energy: -357.954353 where: bonds (distance) C4'-P energy: -64.556 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -80.294 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -106.978 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1288.809197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.809197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.893620 (E_RNA) where: Base-Base interactions energy: -919.262 where: short stacking energy: -372.203 Base-Backbone interact. energy: -0.815 local terms energy: -374.816896 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -93.569 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -103.234 Dist. restrs. and SS energy: 6.084 (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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1268.107163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.107163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.888117 (E_RNA) where: Base-Base interactions energy: -899.482 where: short stacking energy: -341.897 Base-Backbone interact. energy: 0.500 local terms energy: -369.905569 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -78.852 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -95.714 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1241.994710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.994710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.511864 (E_RNA) where: Base-Base interactions energy: -899.580 where: short stacking energy: -346.740 Base-Backbone interact. energy: -0.414 local terms energy: -343.517141 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -78.333 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -98.571 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1588.126945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.126945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.822471 (E_RNA) where: Base-Base interactions energy: -1126.815 where: short stacking energy: -457.763 Base-Backbone interact. energy: 1.593 local terms energy: -463.601328 where: bonds (distance) C4'-P energy: -88.785 bonds (distance) P-C4' energy: -91.011 flat angles C4'-P-C4' energy: -97.550 flat angles P-C4'-P energy: -58.248 tors. eta vs tors. theta energy: -128.008 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1527.773639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.773639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.509229 (E_RNA) where: Base-Base interactions energy: -1102.067 where: short stacking energy: -437.160 Base-Backbone interact. energy: -1.645 local terms energy: -424.797764 where: bonds (distance) C4'-P energy: -69.268 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -89.240 flat angles P-C4'-P energy: -57.258 tors. eta vs tors. theta energy: -128.814 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1488.578898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.578898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.319542 (E_RNA) where: Base-Base interactions energy: -1070.428 where: short stacking energy: -422.403 Base-Backbone interact. energy: -1.382 local terms energy: -417.509302 where: bonds (distance) C4'-P energy: -76.641 bonds (distance) P-C4' energy: -86.084 flat angles C4'-P-C4' energy: -77.941 flat angles P-C4'-P energy: -51.879 tors. eta vs tors. theta energy: -124.964 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1466.217458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.217458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.749310 (E_RNA) where: Base-Base interactions energy: -1049.265 where: short stacking energy: -404.520 Base-Backbone interact. energy: -0.050 local terms energy: -417.434708 where: bonds (distance) C4'-P energy: -77.956 bonds (distance) P-C4' energy: -75.006 flat angles C4'-P-C4' energy: -84.823 flat angles P-C4'-P energy: -64.465 tors. eta vs tors. theta energy: -115.185 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1400.022694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.022694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.911142 (E_RNA) where: Base-Base interactions energy: -996.085 where: short stacking energy: -383.150 Base-Backbone interact. energy: -2.416 local terms energy: -402.733176 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -93.252 flat angles P-C4'-P energy: -62.187 tors. eta vs tors. theta energy: -107.449 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1338.176922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.176922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.666419 (E_RNA) where: Base-Base interactions energy: -961.490 where: short stacking energy: -385.201 Base-Backbone interact. energy: -1.171 local terms energy: -376.960446 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -74.866 flat angles C4'-P-C4' energy: -80.175 flat angles P-C4'-P energy: -53.449 tors. eta vs tors. theta energy: -108.931 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1315.755510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.755510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.983990 (E_RNA) where: Base-Base interactions energy: -961.026 where: short stacking energy: -386.718 Base-Backbone interact. energy: -1.148 local terms energy: -357.809853 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -79.295 flat angles C4'-P-C4' energy: -70.749 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: 4.228 (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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1283.922729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.922729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.519747 (E_RNA) where: Base-Base interactions energy: -934.406 where: short stacking energy: -361.249 Base-Backbone interact. energy: -0.933 local terms energy: -350.180990 where: bonds (distance) C4'-P energy: -60.111 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -85.382 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -86.709 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1273.364166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.364166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.519538 (E_RNA) where: Base-Base interactions energy: -924.511 where: short stacking energy: -369.465 Base-Backbone interact. energy: -2.204 local terms energy: -349.941034 where: bonds (distance) C4'-P energy: -74.611 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -94.093 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1255.170980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.170980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.813909 (E_RNA) where: Base-Base interactions energy: -915.967 where: short stacking energy: -370.198 Base-Backbone interact. energy: -0.572 local terms energy: -340.275830 where: bonds (distance) C4'-P energy: -62.232 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -87.640 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -95.598 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1574.043341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.043341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.427671 (E_RNA) where: Base-Base interactions energy: -1134.825 where: short stacking energy: -462.487 Base-Backbone interact. energy: -1.407 local terms energy: -438.195329 where: bonds (distance) C4'-P energy: -72.379 bonds (distance) P-C4' energy: -78.461 flat angles C4'-P-C4' energy: -91.710 flat angles P-C4'-P energy: -65.839 tors. eta vs tors. theta energy: -129.807 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1529.895570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.895570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.852742 (E_RNA) where: Base-Base interactions energy: -1100.031 where: short stacking energy: -443.775 Base-Backbone interact. energy: -1.791 local terms energy: -429.030534 where: bonds (distance) C4'-P energy: -78.393 bonds (distance) P-C4' energy: -80.014 flat angles C4'-P-C4' energy: -97.427 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -116.151 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1487.699905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.699905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.009624 (E_RNA) where: Base-Base interactions energy: -1086.677 where: short stacking energy: -427.460 Base-Backbone interact. energy: 0.820 local terms energy: -403.152500 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -80.147 flat angles C4'-P-C4' energy: -93.480 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -113.508 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1470.707262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.707262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.985840 (E_RNA) where: Base-Base interactions energy: -1061.302 where: short stacking energy: -414.324 Base-Backbone interact. energy: -1.373 local terms energy: -409.310515 where: bonds (distance) C4'-P energy: -65.557 bonds (distance) P-C4' energy: -74.384 flat angles C4'-P-C4' energy: -92.758 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -124.866 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1389.688868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.688868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.377919 (E_RNA) where: Base-Base interactions energy: -994.039 where: short stacking energy: -397.847 Base-Backbone interact. energy: -1.176 local terms energy: -395.162838 where: bonds (distance) C4'-P energy: -71.317 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -91.475 flat angles P-C4'-P energy: -50.094 tors. eta vs tors. theta energy: -111.191 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1365.899882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.899882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.875669 (E_RNA) where: Base-Base interactions energy: -968.698 where: short stacking energy: -389.437 Base-Backbone interact. energy: -1.555 local terms energy: -398.622601 where: bonds (distance) C4'-P energy: -66.265 bonds (distance) P-C4' energy: -77.418 flat angles C4'-P-C4' energy: -86.643 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -115.499 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1323.188109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.188109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.783988 (E_RNA) where: Base-Base interactions energy: -982.151 where: short stacking energy: -387.749 Base-Backbone interact. energy: -0.428 local terms energy: -343.205620 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -83.765 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -97.535 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1302.037201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.037201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.368826 (E_RNA) where: Base-Base interactions energy: -950.304 where: short stacking energy: -392.787 Base-Backbone interact. energy: -3.673 local terms energy: -352.391250 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -76.076 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -114.504 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1291.946004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.946004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.887853 (E_RNA) where: Base-Base interactions energy: -938.718 where: short stacking energy: -369.570 Base-Backbone interact. energy: 4.479 local terms energy: -358.648514 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -76.812 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -101.023 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1233.669171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.669171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.363148 (E_RNA) where: Base-Base interactions energy: -905.530 where: short stacking energy: -350.018 Base-Backbone interact. energy: 1.514 local terms energy: -333.347258 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -72.530 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -93.809 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1585.448366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.448366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.363674 (E_RNA) where: Base-Base interactions energy: -1136.346 where: short stacking energy: -451.394 Base-Backbone interact. energy: 4.783 local terms energy: -454.800509 where: bonds (distance) C4'-P energy: -80.783 bonds (distance) P-C4' energy: -77.577 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -68.769 tors. eta vs tors. theta energy: -130.314 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: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1539.867145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.867145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.536707 (E_RNA) where: Base-Base interactions energy: -1108.927 where: short stacking energy: -435.204 Base-Backbone interact. energy: -0.791 local terms energy: -430.928519 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -83.375 flat angles C4'-P-C4' energy: -97.393 flat angles P-C4'-P energy: -61.736 tors. eta vs tors. theta energy: -124.307 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1483.472067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.472067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.368791 (E_RNA) where: Base-Base interactions energy: -1050.406 where: short stacking energy: -419.302 Base-Backbone interact. energy: -0.482 local terms energy: -433.480952 where: bonds (distance) C4'-P energy: -79.773 bonds (distance) P-C4' energy: -90.534 flat angles C4'-P-C4' energy: -88.412 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -121.794 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1467.908116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.908116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.816263 (E_RNA) where: Base-Base interactions energy: -1057.735 where: short stacking energy: -418.774 Base-Backbone interact. energy: -0.854 local terms energy: -410.227434 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -74.724 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -53.025 tors. eta vs tors. theta energy: -118.709 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1365.374818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.374818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.978257 (E_RNA) where: Base-Base interactions energy: -972.497 where: short stacking energy: -382.178 Base-Backbone interact. energy: 0.788 local terms energy: -394.530423 where: bonds (distance) C4'-P energy: -69.858 bonds (distance) P-C4' energy: -76.310 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -105.470 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1380.288883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.288883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.810606 (E_RNA) where: Base-Base interactions energy: -980.684 where: short stacking energy: -388.683 Base-Backbone interact. energy: -1.261 local terms energy: -398.866201 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -90.591 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -120.991 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: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1314.426136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.426136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.190982 (E_RNA) where: Base-Base interactions energy: -952.669 where: short stacking energy: -375.304 Base-Backbone interact. energy: -4.058 local terms energy: -358.463141 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -69.567 flat angles C4'-P-C4' energy: -68.439 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -101.643 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1303.602177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.602177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.981720 (E_RNA) where: Base-Base interactions energy: -947.525 where: short stacking energy: -383.303 Base-Backbone interact. energy: -3.082 local terms energy: -358.374191 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -76.957 flat angles P-C4'-P energy: -48.651 tors. eta vs tors. theta energy: -103.543 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1267.555706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.555706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.820345 (E_RNA) where: Base-Base interactions energy: -922.999 where: short stacking energy: -365.607 Base-Backbone interact. energy: -0.656 local terms energy: -345.165664 where: bonds (distance) C4'-P energy: -70.367 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -89.766 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1203.862912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.862912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.884696 (E_RNA) where: Base-Base interactions energy: -876.461 where: short stacking energy: -328.797 Base-Backbone interact. energy: -1.358 local terms energy: -331.065473 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -84.095 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1593.427857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.427857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.304913 (E_RNA) where: Base-Base interactions energy: -1164.794 where: short stacking energy: -442.911 Base-Backbone interact. energy: -1.614 local terms energy: -427.896903 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -132.649 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1540.115972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.115972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.150674 (E_RNA) where: Base-Base interactions energy: -1088.387 where: short stacking energy: -461.155 Base-Backbone interact. energy: -1.763 local terms energy: -451.708711 where: bonds (distance) C4'-P energy: -85.715 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -99.725 flat angles P-C4'-P energy: -70.910 tors. eta vs tors. theta energy: -128.931 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1508.261030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.261030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.958001 (E_RNA) where: Base-Base interactions energy: -1083.541 where: short stacking energy: -420.729 Base-Backbone interact. energy: 1.186 local terms energy: -426.603291 where: bonds (distance) C4'-P energy: -72.458 bonds (distance) P-C4' energy: -87.577 flat angles C4'-P-C4' energy: -84.529 flat angles P-C4'-P energy: -60.554 tors. eta vs tors. theta energy: -121.486 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: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1478.541484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.541484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.423417 (E_RNA) where: Base-Base interactions energy: -1062.071 where: short stacking energy: -427.877 Base-Backbone interact. energy: -0.294 local terms energy: -417.057662 where: bonds (distance) C4'-P energy: -78.483 bonds (distance) P-C4' energy: -75.274 flat angles C4'-P-C4' energy: -91.757 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -110.229 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1376.000439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.000439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.031533 (E_RNA) where: Base-Base interactions energy: -977.875 where: short stacking energy: -392.976 Base-Backbone interact. energy: 0.612 local terms energy: -400.343224 where: bonds (distance) C4'-P energy: -79.792 bonds (distance) P-C4' energy: -70.997 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -57.701 tors. eta vs tors. theta energy: -101.920 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1378.073797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.073797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.212911 (E_RNA) where: Base-Base interactions energy: -988.102 where: short stacking energy: -395.707 Base-Backbone interact. energy: 2.768 local terms energy: -393.878385 where: bonds (distance) C4'-P energy: -74.985 bonds (distance) P-C4' energy: -78.437 flat angles C4'-P-C4' energy: -87.253 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -114.525 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1361.057230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.057230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.005889 (E_RNA) where: Base-Base interactions energy: -962.981 where: short stacking energy: -392.598 Base-Backbone interact. energy: -1.541 local terms energy: -397.484625 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -79.041 flat angles P-C4'-P energy: -57.708 tors. eta vs tors. theta energy: -111.605 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1295.824366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.824366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.739747 (E_RNA) where: Base-Base interactions energy: -939.403 where: short stacking energy: -379.438 Base-Backbone interact. energy: -0.312 local terms energy: -359.025117 where: bonds (distance) C4'-P energy: -65.106 bonds (distance) P-C4' energy: -65.471 flat angles C4'-P-C4' energy: -76.537 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -106.353 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1289.495735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.495735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.703161 (E_RNA) where: Base-Base interactions energy: -927.111 where: short stacking energy: -360.672 Base-Backbone interact. energy: -1.840 local terms energy: -362.752262 where: bonds (distance) C4'-P energy: -68.140 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -85.396 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -96.561 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1270.300282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.300282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.651495 (E_RNA) where: Base-Base interactions energy: -920.355 where: short stacking energy: -363.609 Base-Backbone interact. energy: 0.550 local terms energy: -351.846245 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -107.314 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1597.535265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.535265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.350502 (E_RNA) where: Base-Base interactions energy: -1142.952 where: short stacking energy: -458.683 Base-Backbone interact. energy: -1.919 local terms energy: -453.479916 where: bonds (distance) C4'-P energy: -89.497 bonds (distance) P-C4' energy: -79.039 flat angles C4'-P-C4' energy: -95.566 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: -124.837 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1516.473360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.473360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.497547 (E_RNA) where: Base-Base interactions energy: -1075.083 where: short stacking energy: -414.194 Base-Backbone interact. energy: -0.170 local terms energy: -442.244906 where: bonds (distance) C4'-P energy: -81.450 bonds (distance) P-C4' energy: -83.381 flat angles C4'-P-C4' energy: -95.927 flat angles P-C4'-P energy: -64.335 tors. eta vs tors. theta energy: -117.152 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1503.910036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.910036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.886211 (E_RNA) where: Base-Base interactions energy: -1089.333 where: short stacking energy: -420.339 Base-Backbone interact. energy: -1.030 local terms energy: -414.523666 where: bonds (distance) C4'-P energy: -73.520 bonds (distance) P-C4' energy: -72.890 flat angles C4'-P-C4' energy: -82.728 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -122.280 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1472.547412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.547412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.016347 (E_RNA) where: Base-Base interactions energy: -1053.807 where: short stacking energy: -435.159 Base-Backbone interact. energy: -0.744 local terms energy: -419.464940 where: bonds (distance) C4'-P energy: -80.546 bonds (distance) P-C4' energy: -72.504 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -119.784 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1383.197420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.197420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.909350 (E_RNA) where: Base-Base interactions energy: -995.338 where: short stacking energy: -389.120 Base-Backbone interact. energy: 2.943 local terms energy: -391.514359 where: bonds (distance) C4'-P energy: -73.037 bonds (distance) P-C4' energy: -78.101 flat angles C4'-P-C4' energy: -86.508 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -105.441 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1378.155249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.155249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.520574 (E_RNA) where: Base-Base interactions energy: -990.954 where: short stacking energy: -388.027 Base-Backbone interact. energy: -1.143 local terms energy: -391.759873 where: bonds (distance) C4'-P energy: -69.191 bonds (distance) P-C4' energy: -72.375 flat angles C4'-P-C4' energy: -85.804 flat angles P-C4'-P energy: -58.634 tors. eta vs tors. theta energy: -105.756 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1323.882474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.882474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.524533 (E_RNA) where: Base-Base interactions energy: -957.769 where: short stacking energy: -392.161 Base-Backbone interact. energy: 1.307 local terms energy: -369.062631 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -65.579 flat angles C4'-P-C4' energy: -81.571 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -106.760 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1291.510236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.510236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.904033 (E_RNA) where: Base-Base interactions energy: -946.831 where: short stacking energy: -380.837 Base-Backbone interact. energy: 0.324 local terms energy: -346.397006 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -80.450 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -103.345 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1255.036550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.036550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.744370 (E_RNA) where: Base-Base interactions energy: -912.518 where: short stacking energy: -359.046 Base-Backbone interact. energy: 0.124 local terms energy: -345.349916 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -60.648 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1213.993034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.993034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.753344 (E_RNA) where: Base-Base interactions energy: -900.228 where: short stacking energy: -341.658 Base-Backbone interact. energy: -1.007 local terms energy: -316.518088 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -62.946 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -95.077 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1584.310072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.310072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.935953 (E_RNA) where: Base-Base interactions energy: -1135.972 where: short stacking energy: -461.251 Base-Backbone interact. energy: -1.900 local terms energy: -447.063565 where: bonds (distance) C4'-P energy: -78.990 bonds (distance) P-C4' energy: -79.841 flat angles C4'-P-C4' energy: -96.308 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -134.461 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1551.131125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.131125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.748638 (E_RNA) where: Base-Base interactions energy: -1097.481 where: short stacking energy: -448.567 Base-Backbone interact. energy: -0.799 local terms energy: -454.469489 where: bonds (distance) C4'-P energy: -87.815 bonds (distance) P-C4' energy: -82.603 flat angles C4'-P-C4' energy: -89.220 flat angles P-C4'-P energy: -72.643 tors. eta vs tors. theta energy: -122.189 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1506.078615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.078615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.379234 (E_RNA) where: Base-Base interactions energy: -1048.375 where: short stacking energy: -402.449 Base-Backbone interact. energy: -1.254 local terms energy: -458.749552 where: bonds (distance) C4'-P energy: -83.240 bonds (distance) P-C4' energy: -84.285 flat angles C4'-P-C4' energy: -99.717 flat angles P-C4'-P energy: -70.895 tors. eta vs tors. theta energy: -120.613 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1470.983147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.983147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.010444 (E_RNA) where: Base-Base interactions energy: -1049.114 where: short stacking energy: -418.124 Base-Backbone interact. energy: 2.572 local terms energy: -425.468527 where: bonds (distance) C4'-P energy: -75.358 bonds (distance) P-C4' energy: -78.796 flat angles C4'-P-C4' energy: -83.770 flat angles P-C4'-P energy: -65.079 tors. eta vs tors. theta energy: -122.465 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1386.454024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.454024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.810530 (E_RNA) where: Base-Base interactions energy: -986.593 where: short stacking energy: -388.130 Base-Backbone interact. energy: -0.775 local terms energy: -400.578105 where: bonds (distance) C4'-P energy: -76.654 bonds (distance) P-C4' energy: -77.968 flat angles C4'-P-C4' energy: -88.598 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -103.486 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1363.922864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.922864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.903065 (E_RNA) where: Base-Base interactions energy: -973.877 where: short stacking energy: -399.936 Base-Backbone interact. energy: -1.572 local terms energy: -392.454041 where: bonds (distance) C4'-P energy: -79.045 bonds (distance) P-C4' energy: -67.869 flat angles C4'-P-C4' energy: -81.152 flat angles P-C4'-P energy: -54.546 tors. eta vs tors. theta energy: -109.841 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1320.434220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.434220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.640200 (E_RNA) where: Base-Base interactions energy: -964.039 where: short stacking energy: -379.286 Base-Backbone interact. energy: -0.542 local terms energy: -361.059579 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -83.204 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -103.988 Dist. restrs. and SS energy: 5.206 (S_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: 440 Temperature: 1.250000 Total energy: -1307.835458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.835458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.187127 (E_RNA) where: Base-Base interactions energy: -930.964 where: short stacking energy: -363.690 Base-Backbone interact. energy: -0.738 local terms energy: -380.278403 where: bonds (distance) C4'-P energy: -72.553 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -104.470 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1253.509885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.509885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.531024 (E_RNA) where: Base-Base interactions energy: -951.652 where: short stacking energy: -372.796 Base-Backbone interact. energy: -0.704 local terms energy: -303.175391 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -92.564 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1243.821708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.821708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.422025 (E_RNA) where: Base-Base interactions energy: -895.106 where: short stacking energy: -355.395 Base-Backbone interact. energy: -0.028 local terms energy: -353.287335 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -70.864 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -103.453 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1603.561608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.561608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.836769 (E_RNA) where: Base-Base interactions energy: -1152.141 where: short stacking energy: -458.721 Base-Backbone interact. energy: -0.904 local terms energy: -452.792333 where: bonds (distance) C4'-P energy: -78.029 bonds (distance) P-C4' energy: -80.468 flat angles C4'-P-C4' energy: -93.646 flat angles P-C4'-P energy: -67.904 tors. eta vs tors. theta energy: -132.745 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1519.427081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.427081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.919227 (E_RNA) where: Base-Base interactions energy: -1096.113 where: short stacking energy: -432.287 Base-Backbone interact. energy: -2.262 local terms energy: -422.544014 where: bonds (distance) C4'-P energy: -70.747 bonds (distance) P-C4' energy: -81.551 flat angles C4'-P-C4' energy: -95.052 flat angles P-C4'-P energy: -57.533 tors. eta vs tors. theta energy: -117.661 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1479.278141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.278141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.583055 (E_RNA) where: Base-Base interactions energy: -1060.422 where: short stacking energy: -427.700 Base-Backbone interact. energy: 0.291 local terms energy: -421.451337 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -88.037 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -115.146 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1459.569327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.569327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.456418 (E_RNA) where: Base-Base interactions energy: -1033.955 where: short stacking energy: -427.482 Base-Backbone interact. energy: 0.357 local terms energy: -429.858295 where: bonds (distance) C4'-P energy: -76.915 bonds (distance) P-C4' energy: -74.434 flat angles C4'-P-C4' energy: -90.365 flat angles P-C4'-P energy: -70.647 tors. eta vs tors. theta energy: -117.497 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1375.878682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.878682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.078943 (E_RNA) where: Base-Base interactions energy: -998.998 where: short stacking energy: -390.777 Base-Backbone interact. energy: -0.715 local terms energy: -377.366370 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -83.073 flat angles P-C4'-P energy: -57.990 tors. eta vs tors. theta energy: -96.103 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1364.788193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.788193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.459177 (E_RNA) where: Base-Base interactions energy: -972.210 where: short stacking energy: -392.504 Base-Backbone interact. energy: 0.566 local terms energy: -395.816077 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -66.029 flat angles C4'-P-C4' energy: -84.549 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -119.004 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1312.243830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.243830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.850856 (E_RNA) where: Base-Base interactions energy: -959.356 where: short stacking energy: -375.793 Base-Backbone interact. energy: 0.377 local terms energy: -355.909969 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -76.560 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -104.931 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1308.991025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.991025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.886234 (E_RNA) where: Base-Base interactions energy: -934.311 where: short stacking energy: -371.897 Base-Backbone interact. energy: -1.021 local terms energy: -374.554796 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -78.222 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -116.772 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1251.255123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.255123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.080254 (E_RNA) where: Base-Base interactions energy: -909.106 where: short stacking energy: -341.651 Base-Backbone interact. energy: -1.420 local terms energy: -342.284733 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -59.347 tors. eta vs tors. theta energy: -87.112 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1209.204669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.204669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.840150 (E_RNA) where: Base-Base interactions energy: -873.029 where: short stacking energy: -358.461 Base-Backbone interact. energy: 0.085 local terms energy: -340.896868 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -79.289 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -90.113 Dist. restrs. and SS energy: 4.635 (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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1594.754430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.754430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.939435 (E_RNA) where: Base-Base interactions energy: -1126.227 where: short stacking energy: -455.244 Base-Backbone interact. energy: -0.447 local terms energy: -470.264862 where: bonds (distance) C4'-P energy: -88.918 bonds (distance) P-C4' energy: -83.931 flat angles C4'-P-C4' energy: -95.614 flat angles P-C4'-P energy: -71.205 tors. eta vs tors. theta energy: -130.598 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1556.089227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.089227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.212034 (E_RNA) where: Base-Base interactions energy: -1120.566 where: short stacking energy: -444.053 Base-Backbone interact. energy: -4.478 local terms energy: -432.447585 where: bonds (distance) C4'-P energy: -70.132 bonds (distance) P-C4' energy: -83.586 flat angles C4'-P-C4' energy: -97.300 flat angles P-C4'-P energy: -63.642 tors. eta vs tors. theta energy: -117.789 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1463.981655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.981655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.879160 (E_RNA) where: Base-Base interactions energy: -1048.501 where: short stacking energy: -425.142 Base-Backbone interact. energy: -0.044 local terms energy: -419.333741 where: bonds (distance) C4'-P energy: -73.164 bonds (distance) P-C4' energy: -84.932 flat angles C4'-P-C4' energy: -89.733 flat angles P-C4'-P energy: -52.949 tors. eta vs tors. theta energy: -118.556 Dist. restrs. and SS energy: 3.898 (S_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: -1439.353587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.353587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.089439 (E_RNA) where: Base-Base interactions energy: -1032.981 where: short stacking energy: -414.763 Base-Backbone interact. energy: -0.739 local terms energy: -408.369460 where: bonds (distance) C4'-P energy: -83.439 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -85.427 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -119.673 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1392.626599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.626599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.265452 (E_RNA) where: Base-Base interactions energy: -1008.486 where: short stacking energy: -397.866 Base-Backbone interact. energy: -1.081 local terms energy: -383.698506 where: bonds (distance) C4'-P energy: -70.943 bonds (distance) P-C4' energy: -71.371 flat angles C4'-P-C4' energy: -85.591 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -105.505 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1375.756358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.756358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.134915 (E_RNA) where: Base-Base interactions energy: -987.150 where: short stacking energy: -377.873 Base-Backbone interact. energy: -1.091 local terms energy: -390.893770 where: bonds (distance) C4'-P energy: -69.293 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -83.017 flat angles P-C4'-P energy: -61.123 tors. eta vs tors. theta energy: -107.560 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1305.970687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.970687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.922238 (E_RNA) where: Base-Base interactions energy: -937.199 where: short stacking energy: -361.182 Base-Backbone interact. energy: 1.778 local terms energy: -376.776322 where: bonds (distance) C4'-P energy: -74.577 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -81.712 flat angles P-C4'-P energy: -60.210 tors. eta vs tors. theta energy: -89.450 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1317.549861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.549861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.100069 (E_RNA) where: Base-Base interactions energy: -950.692 where: short stacking energy: -376.012 Base-Backbone interact. energy: 1.178 local terms energy: -371.586362 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -79.046 flat angles C4'-P-C4' energy: -86.523 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -102.377 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1266.122604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.122604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.311695 (E_RNA) where: Base-Base interactions energy: -928.678 where: short stacking energy: -359.538 Base-Backbone interact. energy: -0.802 local terms energy: -337.831923 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -83.269 flat angles P-C4'-P energy: -43.947 tors. eta vs tors. theta energy: -100.199 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1198.995900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.995900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.847066 (E_RNA) where: Base-Base interactions energy: -878.369 where: short stacking energy: -329.533 Base-Backbone interact. energy: 2.781 local terms energy: -327.258204 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -69.577 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -94.287 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1602.252001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.252001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.765222 (E_RNA) where: Base-Base interactions energy: -1151.685 where: short stacking energy: -485.051 Base-Backbone interact. energy: -0.840 local terms energy: -451.239544 where: bonds (distance) C4'-P energy: -80.824 bonds (distance) P-C4' energy: -78.237 flat angles C4'-P-C4' energy: -94.682 flat angles P-C4'-P energy: -69.215 tors. eta vs tors. theta energy: -128.282 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1563.114331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.114331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.881068 (E_RNA) where: Base-Base interactions energy: -1117.842 where: short stacking energy: -459.829 Base-Backbone interact. energy: -2.520 local terms energy: -443.519876 where: bonds (distance) C4'-P energy: -68.138 bonds (distance) P-C4' energy: -84.339 flat angles C4'-P-C4' energy: -94.830 flat angles P-C4'-P energy: -70.900 tors. eta vs tors. theta energy: -125.313 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1483.042555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.042555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.850051 (E_RNA) where: Base-Base interactions energy: -1073.530 where: short stacking energy: -447.433 Base-Backbone interact. energy: -1.698 local terms energy: -411.621703 where: bonds (distance) C4'-P energy: -75.599 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -85.419 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -121.792 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1474.348004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.348004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.262875 (E_RNA) where: Base-Base interactions energy: -1060.084 where: short stacking energy: -423.997 Base-Backbone interact. energy: 2.546 local terms energy: -419.724350 where: bonds (distance) C4'-P energy: -71.433 bonds (distance) P-C4' energy: -83.868 flat angles C4'-P-C4' energy: -85.042 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -124.014 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1408.432285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.432285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.561053 (E_RNA) where: Base-Base interactions energy: -1017.003 where: short stacking energy: -406.730 Base-Backbone interact. energy: 0.133 local terms energy: -392.691096 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -74.705 flat angles C4'-P-C4' energy: -90.154 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -107.538 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: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1379.241090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.241090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.985817 (E_RNA) where: Base-Base interactions energy: -987.477 where: short stacking energy: -399.750 Base-Backbone interact. energy: 0.085 local terms energy: -393.594018 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -68.170 flat angles C4'-P-C4' energy: -88.213 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -107.413 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1309.966088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.966088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.477994 (E_RNA) where: Base-Base interactions energy: -932.499 where: short stacking energy: -372.027 Base-Backbone interact. energy: -0.551 local terms energy: -388.228330 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -87.165 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -108.262 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1285.413105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.413105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.304740 (E_RNA) where: Base-Base interactions energy: -935.333 where: short stacking energy: -359.836 Base-Backbone interact. energy: 1.464 local terms energy: -354.436113 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -82.175 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -97.660 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1251.654034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.654034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.968011 (E_RNA) where: Base-Base interactions energy: -908.013 where: short stacking energy: -352.532 Base-Backbone interact. energy: 1.255 local terms energy: -346.210025 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -104.015 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1218.512544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.512544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.072494 (E_RNA) where: Base-Base interactions energy: -880.260 where: short stacking energy: -345.434 Base-Backbone interact. energy: -0.491 local terms energy: -344.321414 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -69.110 flat angles C4'-P-C4' energy: -72.184 flat angles P-C4'-P energy: -51.445 tors. eta vs tors. theta energy: -85.413 Dist. restrs. and SS energy: 6.560 (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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1607.035535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.035535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.937105 (E_RNA) where: Base-Base interactions energy: -1142.574 where: short stacking energy: -456.354 Base-Backbone interact. energy: -0.091 local terms energy: -465.271932 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -91.592 flat angles C4'-P-C4' energy: -98.582 flat angles P-C4'-P energy: -67.210 tors. eta vs tors. theta energy: -136.144 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1554.577112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.577112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.470742 (E_RNA) where: Base-Base interactions energy: -1130.980 where: short stacking energy: -437.630 Base-Backbone interact. energy: -2.046 local terms energy: -423.226675 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -74.107 flat angles C4'-P-C4' energy: -94.816 flat angles P-C4'-P energy: -64.676 tors. eta vs tors. theta energy: -117.244 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1489.503348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.503348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.364080 (E_RNA) where: Base-Base interactions energy: -1079.673 where: short stacking energy: -430.406 Base-Backbone interact. energy: -0.413 local terms energy: -412.278063 where: bonds (distance) C4'-P energy: -65.254 bonds (distance) P-C4' energy: -79.197 flat angles C4'-P-C4' energy: -85.601 flat angles P-C4'-P energy: -54.621 tors. eta vs tors. theta energy: -127.605 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1451.322479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.322479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.502872 (E_RNA) where: Base-Base interactions energy: -1016.829 where: short stacking energy: -411.030 Base-Backbone interact. energy: 0.404 local terms energy: -438.077551 where: bonds (distance) C4'-P energy: -77.807 bonds (distance) P-C4' energy: -91.544 flat angles C4'-P-C4' energy: -90.110 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -124.143 Dist. restrs. and SS energy: 3.180 (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: 444 Temperature: 1.100000 Total energy: -1376.001671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.001671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.326215 (E_RNA) where: Base-Base interactions energy: -979.604 where: short stacking energy: -386.409 Base-Backbone interact. energy: -1.897 local terms energy: -395.825222 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -78.426 flat angles C4'-P-C4' energy: -85.823 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -105.357 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1357.720087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.118440 (E_RNA) where: Base-Base interactions energy: -964.987 where: short stacking energy: -391.612 Base-Backbone interact. energy: -1.127 local terms energy: -399.048329 where: bonds (distance) C4'-P energy: -72.843 bonds (distance) P-C4' energy: -74.891 flat angles C4'-P-C4' energy: -91.752 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -100.471 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1339.753110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.753110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.244940 (E_RNA) where: Base-Base interactions energy: -976.794 where: short stacking energy: -380.881 Base-Backbone interact. energy: -1.991 local terms energy: -362.460214 where: bonds (distance) C4'-P energy: -68.650 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -56.995 tors. eta vs tors. theta energy: -97.843 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1318.306034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.306034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.774520 (E_RNA) where: Base-Base interactions energy: -958.901 where: short stacking energy: -365.261 Base-Backbone interact. energy: -1.498 local terms energy: -360.376331 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -85.856 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -103.836 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: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1239.245413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.245413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.133729 (E_RNA) where: Base-Base interactions energy: -891.788 where: short stacking energy: -340.446 Base-Backbone interact. energy: 2.625 local terms energy: -356.970668 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -80.369 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -94.686 Dist. restrs. and SS energy: 6.888 (S_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: 444 Temperature: 1.350000 Total energy: -1233.860125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.860125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.967801 (E_RNA) where: Base-Base interactions energy: -888.656 where: short stacking energy: -343.445 Base-Backbone interact. energy: -1.806 local terms energy: -345.505929 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -70.417 flat angles C4'-P-C4' energy: -70.594 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -97.740 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1571.407073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.407073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.074354 (E_RNA) where: Base-Base interactions energy: -1139.473 where: short stacking energy: -443.194 Base-Backbone interact. energy: -2.741 local terms energy: -429.859487 where: bonds (distance) C4'-P energy: -77.298 bonds (distance) P-C4' energy: -78.688 flat angles C4'-P-C4' energy: -91.432 flat angles P-C4'-P energy: -64.588 tors. eta vs tors. theta energy: -117.853 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1566.471189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.471189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.326679 (E_RNA) where: Base-Base interactions energy: -1128.197 where: short stacking energy: -449.487 Base-Backbone interact. energy: 0.372 local terms energy: -440.370174 where: bonds (distance) C4'-P energy: -72.338 bonds (distance) P-C4' energy: -89.358 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -71.195 tors. eta vs tors. theta energy: -128.491 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1489.637050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.637050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.380427 (E_RNA) where: Base-Base interactions energy: -1071.593 where: short stacking energy: -428.681 Base-Backbone interact. energy: 0.412 local terms energy: -423.285320 where: bonds (distance) C4'-P energy: -70.980 bonds (distance) P-C4' energy: -73.839 flat angles C4'-P-C4' energy: -88.583 flat angles P-C4'-P energy: -66.705 tors. eta vs tors. theta energy: -123.178 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1456.117356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.117356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.485652 (E_RNA) where: Base-Base interactions energy: -1045.219 where: short stacking energy: -415.052 Base-Backbone interact. energy: 0.082 local terms energy: -414.349541 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -64.971 tors. eta vs tors. theta energy: -111.187 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1386.768997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.768997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.909918 (E_RNA) where: Base-Base interactions energy: -988.286 where: short stacking energy: -393.895 Base-Backbone interact. energy: -0.882 local terms energy: -398.741730 where: bonds (distance) C4'-P energy: -87.015 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -85.146 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -102.907 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1334.706083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.706083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.631201 (E_RNA) where: Base-Base interactions energy: -961.539 where: short stacking energy: -389.178 Base-Backbone interact. energy: -1.407 local terms energy: -377.686091 where: bonds (distance) C4'-P energy: -68.525 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -83.077 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -114.007 Dist. restrs. and SS energy: 5.925 (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: 445 Temperature: 1.200000 Total energy: -1340.005981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.005981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.015540 (E_RNA) where: Base-Base interactions energy: -958.075 where: short stacking energy: -376.705 Base-Backbone interact. energy: -2.161 local terms energy: -383.779801 where: bonds (distance) C4'-P energy: -71.259 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -58.702 tors. eta vs tors. theta energy: -104.884 Dist. restrs. and SS energy: 4.010 (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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1303.080579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.080579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.392892 (E_RNA) where: Base-Base interactions energy: -914.684 where: short stacking energy: -361.091 Base-Backbone interact. energy: -1.420 local terms energy: -390.288149 where: bonds (distance) C4'-P energy: -82.255 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -52.625 tors. eta vs tors. theta energy: -109.163 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1228.907645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.907645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.381120 (E_RNA) where: Base-Base interactions energy: -900.314 where: short stacking energy: -348.879 Base-Backbone interact. energy: -0.831 local terms energy: -336.236131 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -78.351 flat angles C4'-P-C4' energy: -75.074 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -99.348 Dist. restrs. and SS energy: 8.473 (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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1244.720588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.720588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.079524 (E_RNA) where: Base-Base interactions energy: -920.509 where: short stacking energy: -377.690 Base-Backbone interact. energy: 0.099 local terms energy: -325.669952 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -78.911 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -103.979 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1574.464561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.464561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.532145 (E_RNA) where: Base-Base interactions energy: -1135.941 where: short stacking energy: -455.551 Base-Backbone interact. energy: -1.011 local terms energy: -438.818722 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -78.398 flat angles C4'-P-C4' energy: -93.859 flat angles P-C4'-P energy: -61.852 tors. eta vs tors. theta energy: -131.353 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1584.136147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.136147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.028175 (E_RNA) where: Base-Base interactions energy: -1142.962 where: short stacking energy: -456.324 Base-Backbone interact. energy: -1.445 local terms energy: -441.620614 where: bonds (distance) C4'-P energy: -70.841 bonds (distance) P-C4' energy: -87.641 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -63.633 tors. eta vs tors. theta energy: -131.645 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1518.866804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.866804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.265318 (E_RNA) where: Base-Base interactions energy: -1116.141 where: short stacking energy: -451.280 Base-Backbone interact. energy: -2.065 local terms energy: -407.682240 where: bonds (distance) C4'-P energy: -69.188 bonds (distance) P-C4' energy: -75.830 flat angles C4'-P-C4' energy: -86.522 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -124.030 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1433.182459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.182459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.084321 (E_RNA) where: Base-Base interactions energy: -1025.956 where: short stacking energy: -405.822 Base-Backbone interact. energy: -0.106 local terms energy: -412.022214 where: bonds (distance) C4'-P energy: -70.412 bonds (distance) P-C4' energy: -82.791 flat angles C4'-P-C4' energy: -86.930 flat angles P-C4'-P energy: -58.986 tors. eta vs tors. theta energy: -112.902 Dist. restrs. and SS energy: 4.902 (S_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: 446 Temperature: 1.100000 Total energy: -1396.126183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.126183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.051152 (E_RNA) where: Base-Base interactions energy: -999.766 where: short stacking energy: -413.116 Base-Backbone interact. energy: -1.953 local terms energy: -396.331860 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -77.858 flat angles C4'-P-C4' energy: -87.852 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -111.908 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1345.411489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.411489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.542464 (E_RNA) where: Base-Base interactions energy: -964.313 where: short stacking energy: -381.391 Base-Backbone interact. energy: -0.950 local terms energy: -381.280392 where: bonds (distance) C4'-P energy: -71.798 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -80.646 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -99.323 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: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1341.776716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.776716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.554010 (E_RNA) where: Base-Base interactions energy: -960.565 where: short stacking energy: -381.867 Base-Backbone interact. energy: 0.181 local terms energy: -386.170094 where: bonds (distance) C4'-P energy: -72.770 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -81.807 flat angles P-C4'-P energy: -59.575 tors. eta vs tors. theta energy: -106.164 Dist. restrs. and SS energy: 4.777 (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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1303.726712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.726712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.789402 (E_RNA) where: Base-Base interactions energy: -928.856 where: short stacking energy: -367.226 Base-Backbone interact. energy: -0.451 local terms energy: -378.482515 where: bonds (distance) C4'-P energy: -65.421 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -87.433 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1242.386181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.386181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.155302 (E_RNA) where: Base-Base interactions energy: -895.055 where: short stacking energy: -341.727 Base-Backbone interact. energy: -1.669 local terms energy: -351.431247 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -79.970 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -93.305 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1233.562615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.562615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.258240 (E_RNA) where: Base-Base interactions energy: -872.816 where: short stacking energy: -331.676 Base-Backbone interact. energy: -1.369 local terms energy: -362.073841 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -81.317 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -98.499 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1582.631193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.631193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.439106 (E_RNA) where: Base-Base interactions energy: -1123.967 where: short stacking energy: -454.143 Base-Backbone interact. energy: -1.986 local terms energy: -458.267556 where: bonds (distance) C4'-P energy: -86.085 bonds (distance) P-C4' energy: -89.813 flat angles C4'-P-C4' energy: -96.665 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -128.108 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1574.177504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.177504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.931048 (E_RNA) where: Base-Base interactions energy: -1130.707 where: short stacking energy: -461.983 Base-Backbone interact. energy: -1.292 local terms energy: -443.932661 where: bonds (distance) C4'-P energy: -74.774 bonds (distance) P-C4' energy: -83.212 flat angles C4'-P-C4' energy: -92.345 flat angles P-C4'-P energy: -64.544 tors. eta vs tors. theta energy: -129.057 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1506.490873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.490873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.998890 (E_RNA) where: Base-Base interactions energy: -1083.630 where: short stacking energy: -418.794 Base-Backbone interact. energy: -1.798 local terms energy: -423.809163 where: bonds (distance) C4'-P energy: -81.466 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -92.447 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -122.945 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1440.823817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.823817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.419321 (E_RNA) where: Base-Base interactions energy: -1003.441 where: short stacking energy: -402.927 Base-Backbone interact. energy: -3.045 local terms energy: -436.933249 where: bonds (distance) C4'-P energy: -83.079 bonds (distance) P-C4' energy: -82.284 flat angles C4'-P-C4' energy: -91.341 flat angles P-C4'-P energy: -68.345 tors. eta vs tors. theta energy: -111.883 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1435.778030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.778030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.101735 (E_RNA) where: Base-Base interactions energy: -1042.066 where: short stacking energy: -401.143 Base-Backbone interact. energy: 0.044 local terms energy: -395.079685 where: bonds (distance) C4'-P energy: -67.742 bonds (distance) P-C4' energy: -77.086 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -108.886 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: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1347.683528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.683528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.848300 (E_RNA) where: Base-Base interactions energy: -980.878 where: short stacking energy: -383.375 Base-Backbone interact. energy: -1.000 local terms energy: -366.970677 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -69.669 flat angles C4'-P-C4' energy: -93.914 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -107.266 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1316.699279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.699279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.036715 (E_RNA) where: Base-Base interactions energy: -953.695 where: short stacking energy: -380.702 Base-Backbone interact. energy: 2.965 local terms energy: -370.913264 where: bonds (distance) C4'-P energy: -72.910 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -81.727 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -97.481 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1286.354384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.354384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.167018 (E_RNA) where: Base-Base interactions energy: -936.679 where: short stacking energy: -369.552 Base-Backbone interact. energy: -0.074 local terms energy: -356.413860 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -107.396 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1278.534893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.534893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.684925 (E_RNA) where: Base-Base interactions energy: -912.673 where: short stacking energy: -362.419 Base-Backbone interact. energy: -1.309 local terms energy: -369.702980 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -75.107 flat angles C4'-P-C4' energy: -82.511 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -99.292 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1254.448012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.448012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.243597 (E_RNA) where: Base-Base interactions energy: -915.012 where: short stacking energy: -362.829 Base-Backbone interact. energy: -0.818 local terms energy: -343.413776 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -78.112 flat angles C4'-P-C4' energy: -71.371 flat angles P-C4'-P energy: -47.925 tors. eta vs tors. theta energy: -94.240 Dist. restrs. and SS energy: 4.796 (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: 448 Temperature: 0.900000 Total energy: -1592.264106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.264106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.907511 (E_RNA) where: Base-Base interactions energy: -1156.006 where: short stacking energy: -456.800 Base-Backbone interact. energy: -0.208 local terms energy: -436.694023 where: bonds (distance) C4'-P energy: -80.932 bonds (distance) P-C4' energy: -77.221 flat angles C4'-P-C4' energy: -92.147 flat angles P-C4'-P energy: -58.123 tors. eta vs tors. theta energy: -128.272 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: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1558.617065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.617065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.048707 (E_RNA) where: Base-Base interactions energy: -1119.220 where: short stacking energy: -454.247 Base-Backbone interact. energy: -0.494 local terms energy: -440.334857 where: bonds (distance) C4'-P energy: -78.234 bonds (distance) P-C4' energy: -72.161 flat angles C4'-P-C4' energy: -96.383 flat angles P-C4'-P energy: -66.141 tors. eta vs tors. theta energy: -127.415 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1497.880244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.880244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.774054 (E_RNA) where: Base-Base interactions energy: -1072.628 where: short stacking energy: -423.661 Base-Backbone interact. energy: -2.792 local terms energy: -425.606165 where: bonds (distance) C4'-P energy: -77.215 bonds (distance) P-C4' energy: -75.760 flat angles C4'-P-C4' energy: -90.174 flat angles P-C4'-P energy: -65.609 tors. eta vs tors. theta energy: -116.848 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1467.998086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.998086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.376096 (E_RNA) where: Base-Base interactions energy: -1044.201 where: short stacking energy: -424.367 Base-Backbone interact. energy: -0.752 local terms energy: -424.485253 where: bonds (distance) C4'-P energy: -84.371 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -78.500 flat angles P-C4'-P energy: -61.893 tors. eta vs tors. theta energy: -130.633 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1432.548941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.548941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.571953 (E_RNA) where: Base-Base interactions energy: -1021.833 where: short stacking energy: -390.798 Base-Backbone interact. energy: -1.669 local terms energy: -411.069681 where: bonds (distance) C4'-P energy: -79.802 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -88.270 flat angles P-C4'-P energy: -60.587 tors. eta vs tors. theta energy: -110.472 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1350.034412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.034412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.911317 (E_RNA) where: Base-Base interactions energy: -961.599 where: short stacking energy: -379.706 Base-Backbone interact. energy: 0.024 local terms energy: -390.336159 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -72.957 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -62.197 tors. eta vs tors. theta energy: -108.071 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1340.805071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.805071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.888210 (E_RNA) where: Base-Base interactions energy: -977.778 where: short stacking energy: -393.987 Base-Backbone interact. energy: -2.417 local terms energy: -364.791527 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -75.788 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -102.353 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1283.417245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.417245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.691575 (E_RNA) where: Base-Base interactions energy: -920.500 where: short stacking energy: -368.833 Base-Backbone interact. energy: -0.829 local terms energy: -368.363193 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -87.199 flat angles P-C4'-P energy: -60.317 tors. eta vs tors. theta energy: -102.714 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1230.946647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.946647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.330008 (E_RNA) where: Base-Base interactions energy: -904.130 where: short stacking energy: -352.243 Base-Backbone interact. energy: 3.415 local terms energy: -335.614805 where: bonds (distance) C4'-P energy: -69.204 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -97.740 Dist. restrs. and SS energy: 5.383 (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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1227.535908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.535908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.605248 (E_RNA) where: Base-Base interactions energy: -853.854 where: short stacking energy: -327.019 Base-Backbone interact. energy: -0.060 local terms energy: -382.691659 where: bonds (distance) C4'-P energy: -64.571 bonds (distance) P-C4' energy: -73.248 flat angles C4'-P-C4' energy: -91.158 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -100.253 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1602.634537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.634537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.653844 (E_RNA) where: Base-Base interactions energy: -1134.042 where: short stacking energy: -458.108 Base-Backbone interact. energy: 0.113 local terms energy: -469.724331 where: bonds (distance) C4'-P energy: -81.373 bonds (distance) P-C4' energy: -91.069 flat angles C4'-P-C4' energy: -93.862 flat angles P-C4'-P energy: -70.392 tors. eta vs tors. theta energy: -133.029 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1577.709222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.709222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.098154 (E_RNA) where: Base-Base interactions energy: -1148.025 where: short stacking energy: -449.749 Base-Backbone interact. energy: -1.131 local terms energy: -430.942380 where: bonds (distance) C4'-P energy: -80.333 bonds (distance) P-C4' energy: -78.270 flat angles C4'-P-C4' energy: -93.591 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -137.053 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1499.177363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.177363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.177211 (E_RNA) where: Base-Base interactions energy: -1066.931 where: short stacking energy: -432.569 Base-Backbone interact. energy: 1.362 local terms energy: -439.194510 where: bonds (distance) C4'-P energy: -73.469 bonds (distance) P-C4' energy: -85.311 flat angles C4'-P-C4' energy: -96.196 flat angles P-C4'-P energy: -59.492 tors. eta vs tors. theta energy: -124.727 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1453.260196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.260196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.951552 (E_RNA) where: Base-Base interactions energy: -1043.015 where: short stacking energy: -416.289 Base-Backbone interact. energy: 0.758 local terms energy: -413.694429 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -81.006 flat angles C4'-P-C4' energy: -84.849 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -118.229 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1431.056400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.056400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.156759 (E_RNA) where: Base-Base interactions energy: -1037.129 where: short stacking energy: -408.811 Base-Backbone interact. energy: -0.063 local terms energy: -397.964318 where: bonds (distance) C4'-P energy: -65.954 bonds (distance) P-C4' energy: -68.307 flat angles C4'-P-C4' energy: -87.328 flat angles P-C4'-P energy: -60.957 tors. eta vs tors. theta energy: -115.419 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1369.697317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.697317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.339902 (E_RNA) where: Base-Base interactions energy: -993.170 where: short stacking energy: -400.935 Base-Backbone interact. energy: 0.535 local terms energy: -378.705446 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -86.995 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -102.655 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: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1334.932638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.932638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.990390 (E_RNA) where: Base-Base interactions energy: -945.705 where: short stacking energy: -370.986 Base-Backbone interact. energy: -1.846 local terms energy: -391.888568 where: bonds (distance) C4'-P energy: -85.763 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -86.264 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -110.636 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1300.040203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.040203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.691102 (E_RNA) where: Base-Base interactions energy: -915.205 where: short stacking energy: -383.245 Base-Backbone interact. energy: -1.393 local terms energy: -388.093451 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -75.609 flat angles C4'-P-C4' energy: -83.643 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -110.649 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1251.772549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.772549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.161203 (E_RNA) where: Base-Base interactions energy: -891.334 where: short stacking energy: -358.656 Base-Backbone interact. energy: -1.581 local terms energy: -360.245473 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -67.032 flat angles C4'-P-C4' energy: -88.024 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -92.753 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1207.711700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.711700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.258527 (E_RNA) where: Base-Base interactions energy: -852.917 where: short stacking energy: -343.572 Base-Backbone interact. energy: -1.424 local terms energy: -358.917016 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -92.762 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -90.056 Dist. restrs. and SS energy: 5.547 (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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1598.904452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.904452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.345500 (E_RNA) where: Base-Base interactions energy: -1158.587 where: short stacking energy: -457.626 Base-Backbone interact. energy: -0.983 local terms energy: -442.775092 where: bonds (distance) C4'-P energy: -74.747 bonds (distance) P-C4' energy: -81.008 flat angles C4'-P-C4' energy: -91.784 flat angles P-C4'-P energy: -63.270 tors. eta vs tors. theta energy: -131.966 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1554.442312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.442312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.429883 (E_RNA) where: Base-Base interactions energy: -1115.214 where: short stacking energy: -447.925 Base-Backbone interact. energy: 0.730 local terms energy: -440.946447 where: bonds (distance) C4'-P energy: -70.612 bonds (distance) P-C4' energy: -81.009 flat angles C4'-P-C4' energy: -94.958 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: -130.661 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1480.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.606953 (E_RNA) where: Base-Base interactions energy: -1075.824 where: short stacking energy: -437.545 Base-Backbone interact. energy: 0.048 local terms energy: -410.831129 where: bonds (distance) C4'-P energy: -68.411 bonds (distance) P-C4' energy: -79.110 flat angles C4'-P-C4' energy: -83.927 flat angles P-C4'-P energy: -58.803 tors. eta vs tors. theta energy: -120.580 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1454.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.956279 (E_RNA) where: Base-Base interactions energy: -1063.225 where: short stacking energy: -417.290 Base-Backbone interact. energy: -1.220 local terms energy: -393.511069 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -92.092 flat angles P-C4'-P energy: -52.609 tors. eta vs tors. theta energy: -115.544 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1431.333143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.333143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.768620 (E_RNA) where: Base-Base interactions energy: -1028.996 where: short stacking energy: -417.094 Base-Backbone interact. energy: 2.528 local terms energy: -409.301038 where: bonds (distance) C4'-P energy: -79.910 bonds (distance) P-C4' energy: -67.022 flat angles C4'-P-C4' energy: -83.716 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -122.826 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1330.462957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.462957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.993105 (E_RNA) where: Base-Base interactions energy: -946.887 where: short stacking energy: -376.230 Base-Backbone interact. energy: -0.870 local terms energy: -384.236885 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -73.330 flat angles C4'-P-C4' energy: -92.150 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -100.804 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: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1308.457862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.457862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.636636 (E_RNA) where: Base-Base interactions energy: -940.069 where: short stacking energy: -375.638 Base-Backbone interact. energy: -2.061 local terms energy: -372.137127 where: bonds (distance) C4'-P energy: -61.576 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -89.114 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -102.305 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1309.354840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.354840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.070465 (E_RNA) where: Base-Base interactions energy: -966.376 where: short stacking energy: -390.026 Base-Backbone interact. energy: 5.961 local terms energy: -350.655408 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -70.992 flat angles C4'-P-C4' energy: -69.730 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -104.055 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1236.621071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.621071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.076875 (E_RNA) where: Base-Base interactions energy: -889.355 where: short stacking energy: -361.524 Base-Backbone interact. energy: -1.566 local terms energy: -349.156137 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -76.467 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -100.005 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1225.109142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.109142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.140365 (E_RNA) where: Base-Base interactions energy: -894.122 where: short stacking energy: -351.517 Base-Backbone interact. energy: -0.997 local terms energy: -334.021185 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -95.798 Dist. restrs. and SS energy: 4.031 (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: 451 Temperature: 0.900000 Total energy: -1617.000616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.000616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.078751 (E_RNA) where: Base-Base interactions energy: -1178.508 where: short stacking energy: -474.685 Base-Backbone interact. energy: -1.053 local terms energy: -441.518257 where: bonds (distance) C4'-P energy: -75.128 bonds (distance) P-C4' energy: -74.814 flat angles C4'-P-C4' energy: -90.957 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -136.039 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1557.942758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.942758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.704688 (E_RNA) where: Base-Base interactions energy: -1111.027 where: short stacking energy: -430.777 Base-Backbone interact. energy: -1.160 local terms energy: -446.635205 where: bonds (distance) C4'-P energy: -89.265 bonds (distance) P-C4' energy: -82.407 flat angles C4'-P-C4' energy: -94.021 flat angles P-C4'-P energy: -61.239 tors. eta vs tors. theta energy: -119.704 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1484.115896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.115896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.810899 (E_RNA) where: Base-Base interactions energy: -1049.061 where: short stacking energy: -417.707 Base-Backbone interact. energy: -1.413 local terms energy: -434.336758 where: bonds (distance) C4'-P energy: -80.278 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -91.332 flat angles P-C4'-P energy: -57.708 tors. eta vs tors. theta energy: -126.794 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1455.224479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.224479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.620381 (E_RNA) where: Base-Base interactions energy: -1024.961 where: short stacking energy: -386.535 Base-Backbone interact. energy: -1.342 local terms energy: -431.316602 where: bonds (distance) C4'-P energy: -87.439 bonds (distance) P-C4' energy: -90.612 flat angles C4'-P-C4' energy: -91.444 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -108.128 Dist. restrs. and SS energy: 2.396 (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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1399.980825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.980825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.060009 (E_RNA) where: Base-Base interactions energy: -1006.645 where: short stacking energy: -414.687 Base-Backbone interact. energy: -0.714 local terms energy: -400.701338 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -78.893 flat angles C4'-P-C4' energy: -89.063 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -114.302 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1326.632172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.632172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.864619 (E_RNA) where: Base-Base interactions energy: -943.072 where: short stacking energy: -361.287 Base-Backbone interact. energy: -0.858 local terms energy: -383.934412 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -69.504 flat angles C4'-P-C4' energy: -83.060 flat angles P-C4'-P energy: -56.648 tors. eta vs tors. theta energy: -103.710 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1313.071618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.071618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.573535 (E_RNA) where: Base-Base interactions energy: -963.945 where: short stacking energy: -368.695 Base-Backbone interact. energy: -1.981 local terms energy: -356.877082 where: bonds (distance) C4'-P energy: -61.750 bonds (distance) P-C4' energy: -69.955 flat angles C4'-P-C4' energy: -80.382 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -96.731 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1287.480163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.480163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.182753 (E_RNA) where: Base-Base interactions energy: -907.589 where: short stacking energy: -351.555 Base-Backbone interact. energy: 0.982 local terms energy: -388.575544 where: bonds (distance) C4'-P energy: -83.712 bonds (distance) P-C4' energy: -81.676 flat angles C4'-P-C4' energy: -80.159 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -92.584 Dist. restrs. and SS energy: 7.703 (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: 451 Temperature: 1.300000 Total energy: -1266.247174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.247174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.761137 (E_RNA) where: Base-Base interactions energy: -922.295 where: short stacking energy: -370.184 Base-Backbone interact. energy: -0.132 local terms energy: -351.333898 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -82.846 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -98.653 Dist. restrs. and SS energy: 7.514 (S_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: 451 Temperature: 1.350000 Total energy: -1195.823016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.823016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.104084 (E_RNA) where: Base-Base interactions energy: -877.707 where: short stacking energy: -352.208 Base-Backbone interact. energy: 2.475 local terms energy: -323.995131 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -77.944 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -88.015 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1559.854164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.854164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.920345 (E_RNA) where: Base-Base interactions energy: -1131.606 where: short stacking energy: -441.999 Base-Backbone interact. energy: -2.238 local terms energy: -427.076524 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -77.560 flat angles C4'-P-C4' energy: -91.019 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -119.296 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1576.955612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.955612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.858774 (E_RNA) where: Base-Base interactions energy: -1135.411 where: short stacking energy: -446.146 Base-Backbone interact. energy: -0.338 local terms energy: -445.109363 where: bonds (distance) C4'-P energy: -72.105 bonds (distance) P-C4' energy: -81.246 flat angles C4'-P-C4' energy: -93.672 flat angles P-C4'-P energy: -60.555 tors. eta vs tors. theta energy: -137.531 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1502.946935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.946935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.652040 (E_RNA) where: Base-Base interactions energy: -1078.395 where: short stacking energy: -436.888 Base-Backbone interact. energy: -0.423 local terms energy: -424.833952 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -81.606 flat angles C4'-P-C4' energy: -90.588 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -129.725 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: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1440.368785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.368785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.515514 (E_RNA) where: Base-Base interactions energy: -1016.646 where: short stacking energy: -399.477 Base-Backbone interact. energy: -1.205 local terms energy: -425.664835 where: bonds (distance) C4'-P energy: -83.134 bonds (distance) P-C4' energy: -75.917 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -57.905 tors. eta vs tors. theta energy: -114.440 Dist. restrs. and SS energy: 3.147 (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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1404.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.880552 (E_RNA) where: Base-Base interactions energy: -995.923 where: short stacking energy: -401.582 Base-Backbone interact. energy: -2.062 local terms energy: -410.895384 where: bonds (distance) C4'-P energy: -79.876 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -79.336 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -116.494 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1334.872931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.872931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.801177 (E_RNA) where: Base-Base interactions energy: -957.712 where: short stacking energy: -382.348 Base-Backbone interact. energy: -0.917 local terms energy: -377.172025 where: bonds (distance) C4'-P energy: -70.244 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -94.230 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -98.049 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1341.301733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.301733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.125231 (E_RNA) where: Base-Base interactions energy: -961.796 where: short stacking energy: -380.880 Base-Backbone interact. energy: -0.626 local terms energy: -379.703210 where: bonds (distance) C4'-P energy: -67.725 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -81.589 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -110.382 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1307.060778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.060778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.366880 (E_RNA) where: Base-Base interactions energy: -941.794 where: short stacking energy: -358.896 Base-Backbone interact. energy: -1.512 local terms energy: -369.601880 where: bonds (distance) C4'-P energy: -69.533 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -110.415 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1231.538340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.538340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.836132 (E_RNA) where: Base-Base interactions energy: -872.338 where: short stacking energy: -348.546 Base-Backbone interact. energy: -1.965 local terms energy: -363.756480 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -75.637 flat angles C4'-P-C4' energy: -70.349 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -105.224 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1183.079512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.079512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.311038 (E_RNA) where: Base-Base interactions energy: -886.810 where: short stacking energy: -348.337 Base-Backbone interact. energy: 3.626 local terms energy: -310.126799 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -94.312 Dist. restrs. and SS energy: 10.232 (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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1571.733676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.733676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.695683 (E_RNA) where: Base-Base interactions energy: -1119.247 where: short stacking energy: -450.757 Base-Backbone interact. energy: -2.718 local terms energy: -450.731434 where: bonds (distance) C4'-P energy: -78.613 bonds (distance) P-C4' energy: -77.405 flat angles C4'-P-C4' energy: -100.784 flat angles P-C4'-P energy: -70.220 tors. eta vs tors. theta energy: -123.709 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1577.234310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.234310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.032502 (E_RNA) where: Base-Base interactions energy: -1159.125 where: short stacking energy: -447.526 Base-Backbone interact. energy: -1.704 local terms energy: -422.203621 where: bonds (distance) C4'-P energy: -78.699 bonds (distance) P-C4' energy: -74.416 flat angles C4'-P-C4' energy: -90.203 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -128.466 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1488.293129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.293129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.502596 (E_RNA) where: Base-Base interactions energy: -1080.274 where: short stacking energy: -402.292 Base-Backbone interact. energy: 0.150 local terms energy: -409.378160 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -87.232 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -116.149 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: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1429.965470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.965470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.303126 (E_RNA) where: Base-Base interactions energy: -1005.518 where: short stacking energy: -417.550 Base-Backbone interact. energy: -0.349 local terms energy: -431.436498 where: bonds (distance) C4'-P energy: -78.684 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -94.371 flat angles P-C4'-P energy: -70.497 tors. eta vs tors. theta energy: -120.075 Dist. restrs. and SS energy: 7.338 (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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1396.058838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.058838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.475612 (E_RNA) where: Base-Base interactions energy: -981.868 where: short stacking energy: -394.167 Base-Backbone interact. energy: -2.650 local terms energy: -416.957509 where: bonds (distance) C4'-P energy: -76.817 bonds (distance) P-C4' energy: -73.607 flat angles C4'-P-C4' energy: -90.492 flat angles P-C4'-P energy: -64.276 tors. eta vs tors. theta energy: -111.766 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1344.675022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.675022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.629819 (E_RNA) where: Base-Base interactions energy: -977.612 where: short stacking energy: -388.252 Base-Backbone interact. energy: 0.328 local terms energy: -368.346561 where: bonds (distance) C4'-P energy: -66.046 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -79.493 flat angles P-C4'-P energy: -55.001 tors. eta vs tors. theta energy: -106.765 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1336.477520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.477520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.459275 (E_RNA) where: Base-Base interactions energy: -977.544 where: short stacking energy: -379.060 Base-Backbone interact. energy: -0.645 local terms energy: -360.270170 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -84.450 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -103.448 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1280.419106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.419106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.191070 (E_RNA) where: Base-Base interactions energy: -932.305 where: short stacking energy: -391.235 Base-Backbone interact. energy: -1.449 local terms energy: -350.437270 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -78.669 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -101.731 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1240.948400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.948400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.172928 (E_RNA) where: Base-Base interactions energy: -883.368 where: short stacking energy: -345.143 Base-Backbone interact. energy: -0.499 local terms energy: -360.337549 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -76.370 flat angles P-C4'-P energy: -67.980 tors. eta vs tors. theta energy: -98.530 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1222.666421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.666421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.463099 (E_RNA) where: Base-Base interactions energy: -886.587 where: short stacking energy: -347.627 Base-Backbone interact. energy: -3.269 local terms energy: -339.606832 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -87.191 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -86.349 Dist. restrs. and SS energy: 6.797 (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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1620.247159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.247159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.701550 (E_RNA) where: Base-Base interactions energy: -1169.703 where: short stacking energy: -459.375 Base-Backbone interact. energy: -2.117 local terms energy: -453.881331 where: bonds (distance) C4'-P energy: -83.521 bonds (distance) P-C4' energy: -76.415 flat angles C4'-P-C4' energy: -99.260 flat angles P-C4'-P energy: -67.257 tors. eta vs tors. theta energy: -127.429 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1554.860582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.860582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.866818 (E_RNA) where: Base-Base interactions energy: -1132.505 where: short stacking energy: -448.728 Base-Backbone interact. energy: 0.990 local terms energy: -424.351518 where: bonds (distance) C4'-P energy: -73.617 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -87.065 flat angles P-C4'-P energy: -71.714 tors. eta vs tors. theta energy: -122.146 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1502.429189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.429189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.139218 (E_RNA) where: Base-Base interactions energy: -1063.945 where: short stacking energy: -447.023 Base-Backbone interact. energy: -0.938 local terms energy: -440.255368 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -98.141 flat angles P-C4'-P energy: -66.286 tors. eta vs tors. theta energy: -130.278 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1466.632595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.632595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.716081 (E_RNA) where: Base-Base interactions energy: -1051.354 where: short stacking energy: -400.908 Base-Backbone interact. energy: 0.883 local terms energy: -417.245045 where: bonds (distance) C4'-P energy: -79.188 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -83.885 flat angles P-C4'-P energy: -64.685 tors. eta vs tors. theta energy: -116.784 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1372.314439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.314439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.214241 (E_RNA) where: Base-Base interactions energy: -957.811 where: short stacking energy: -398.852 Base-Backbone interact. energy: 1.033 local terms energy: -418.436199 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -73.571 flat angles C4'-P-C4' energy: -93.430 flat angles P-C4'-P energy: -68.108 tors. eta vs tors. theta energy: -109.703 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1383.111812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.111812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.300706 (E_RNA) where: Base-Base interactions energy: -1002.406 where: short stacking energy: -410.317 Base-Backbone interact. energy: 1.717 local terms energy: -386.612108 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -86.331 flat angles P-C4'-P energy: -55.998 tors. eta vs tors. theta energy: -112.212 Dist. restrs. and SS energy: 4.189 (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: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1336.735669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.735669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.894080 (E_RNA) where: Base-Base interactions energy: -961.042 where: short stacking energy: -367.574 Base-Backbone interact. energy: -1.351 local terms energy: -375.500872 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -71.462 flat angles C4'-P-C4' energy: -78.911 flat angles P-C4'-P energy: -59.922 tors. eta vs tors. theta energy: -99.699 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1304.156265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.156265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.612719 (E_RNA) where: Base-Base interactions energy: -957.183 where: short stacking energy: -361.898 Base-Backbone interact. energy: -1.971 local terms energy: -349.458841 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -81.347 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -94.214 Dist. restrs. and SS energy: 4.456 (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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1248.175341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.175341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.169584 (E_RNA) where: Base-Base interactions energy: -908.153 where: short stacking energy: -349.523 Base-Backbone interact. energy: -0.690 local terms energy: -343.326903 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -99.534 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1211.483517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.483517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.197817 (E_RNA) where: Base-Base interactions energy: -895.489 where: short stacking energy: -356.898 Base-Backbone interact. energy: -1.408 local terms energy: -317.300408 where: bonds (distance) C4'-P energy: -65.065 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -90.945 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1609.618155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.618155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.946779 (E_RNA) where: Base-Base interactions energy: -1166.111 where: short stacking energy: -464.381 Base-Backbone interact. energy: -1.416 local terms energy: -446.420486 where: bonds (distance) C4'-P energy: -82.358 bonds (distance) P-C4' energy: -82.811 flat angles C4'-P-C4' energy: -93.095 flat angles P-C4'-P energy: -53.205 tors. eta vs tors. theta energy: -134.952 Dist. restrs. and SS energy: 4.329 (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: 455 Temperature: 0.950000 Total energy: -1567.763726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.763726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.600380 (E_RNA) where: Base-Base interactions energy: -1126.750 where: short stacking energy: -429.497 Base-Backbone interact. energy: -3.004 local terms energy: -438.846871 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -83.425 flat angles C4'-P-C4' energy: -90.421 flat angles P-C4'-P energy: -63.524 tors. eta vs tors. theta energy: -124.196 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1467.792457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.792457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.709471 (E_RNA) where: Base-Base interactions energy: -1035.241 where: short stacking energy: -427.353 Base-Backbone interact. energy: -1.240 local terms energy: -436.228449 where: bonds (distance) C4'-P energy: -76.566 bonds (distance) P-C4' energy: -80.071 flat angles C4'-P-C4' energy: -95.340 flat angles P-C4'-P energy: -61.464 tors. eta vs tors. theta energy: -122.786 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1459.527076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.527076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.989494 (E_RNA) where: Base-Base interactions energy: -1040.993 where: short stacking energy: -406.569 Base-Backbone interact. energy: -1.037 local terms energy: -418.959701 where: bonds (distance) C4'-P energy: -73.226 bonds (distance) P-C4' energy: -78.895 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -62.475 tors. eta vs tors. theta energy: -121.026 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1365.498025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.498025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.560025 (E_RNA) where: Base-Base interactions energy: -969.469 where: short stacking energy: -378.633 Base-Backbone interact. energy: -3.022 local terms energy: -397.068711 where: bonds (distance) C4'-P energy: -75.529 bonds (distance) P-C4' energy: -81.782 flat angles C4'-P-C4' energy: -90.034 flat angles P-C4'-P energy: -56.573 tors. eta vs tors. theta energy: -93.151 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1351.834840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.834840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.823586 (E_RNA) where: Base-Base interactions energy: -960.859 where: short stacking energy: -396.067 Base-Backbone interact. energy: -0.199 local terms energy: -392.765097 where: bonds (distance) C4'-P energy: -74.606 bonds (distance) P-C4' energy: -82.181 flat angles C4'-P-C4' energy: -76.951 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -105.887 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1360.102341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.102341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.527747 (E_RNA) where: Base-Base interactions energy: -975.735 where: short stacking energy: -377.127 Base-Backbone interact. energy: -1.757 local terms energy: -388.035313 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -81.570 flat angles C4'-P-C4' energy: -75.684 flat angles P-C4'-P energy: -64.991 tors. eta vs tors. theta energy: -108.337 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1308.174040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.174040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.850612 (E_RNA) where: Base-Base interactions energy: -941.999 where: short stacking energy: -372.193 Base-Backbone interact. energy: 0.362 local terms energy: -371.548272 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -68.170 flat angles C4'-P-C4' energy: -77.150 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -102.985 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1263.574890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.574890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.038436 (E_RNA) where: Base-Base interactions energy: -923.152 where: short stacking energy: -371.980 Base-Backbone interact. energy: -0.842 local terms energy: -349.405777 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -74.413 flat angles C4'-P-C4' energy: -82.749 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -93.921 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1208.256661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.256661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.578496 (E_RNA) where: Base-Base interactions energy: -877.104 where: short stacking energy: -367.317 Base-Backbone interact. energy: -1.402 local terms energy: -336.073125 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -80.573 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -98.885 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1585.430645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.430645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.513223 (E_RNA) where: Base-Base interactions energy: -1143.710 where: short stacking energy: -459.304 Base-Backbone interact. energy: -0.849 local terms energy: -444.953553 where: bonds (distance) C4'-P energy: -83.980 bonds (distance) P-C4' energy: -78.115 flat angles C4'-P-C4' energy: -96.116 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -128.793 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1575.314726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.314726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.318938 (E_RNA) where: Base-Base interactions energy: -1156.283 where: short stacking energy: -453.591 Base-Backbone interact. energy: -2.084 local terms energy: -417.951894 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -78.017 flat angles C4'-P-C4' energy: -92.709 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -131.099 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1504.485091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.485091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.425011 (E_RNA) where: Base-Base interactions energy: -1069.484 where: short stacking energy: -434.663 Base-Backbone interact. energy: -0.715 local terms energy: -435.225853 where: bonds (distance) C4'-P energy: -83.444 bonds (distance) P-C4' energy: -80.648 flat angles C4'-P-C4' energy: -91.346 flat angles P-C4'-P energy: -57.166 tors. eta vs tors. theta energy: -122.622 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: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1444.479109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.479109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.967510 (E_RNA) where: Base-Base interactions energy: -1044.678 where: short stacking energy: -415.604 Base-Backbone interact. energy: -2.250 local terms energy: -401.138563 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -94.824 flat angles P-C4'-P energy: -60.063 tors. eta vs tors. theta energy: -115.353 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1380.956942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.956942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.718120 (E_RNA) where: Base-Base interactions energy: -989.856 where: short stacking energy: -407.955 Base-Backbone interact. energy: 0.068 local terms energy: -391.930476 where: bonds (distance) C4'-P energy: -72.117 bonds (distance) P-C4' energy: -71.747 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -123.127 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1358.084174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.084174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.863607 (E_RNA) where: Base-Base interactions energy: -977.951 where: short stacking energy: -396.034 Base-Backbone interact. energy: 2.254 local terms energy: -384.167351 where: bonds (distance) C4'-P energy: -69.605 bonds (distance) P-C4' energy: -80.417 flat angles C4'-P-C4' energy: -79.183 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -105.462 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1339.396965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.396965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.595673 (E_RNA) where: Base-Base interactions energy: -951.253 where: short stacking energy: -381.170 Base-Backbone interact. energy: -0.144 local terms energy: -389.198626 where: bonds (distance) C4'-P energy: -75.334 bonds (distance) P-C4' energy: -91.085 flat angles C4'-P-C4' energy: -73.852 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -99.088 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1296.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.964517 (E_RNA) where: Base-Base interactions energy: -934.911 where: short stacking energy: -384.928 Base-Backbone interact. energy: -0.657 local terms energy: -368.396813 where: bonds (distance) C4'-P energy: -71.746 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -78.914 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -100.968 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1225.967397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.967397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.818194 (E_RNA) where: Base-Base interactions energy: -907.341 where: short stacking energy: -346.245 Base-Backbone interact. energy: -1.687 local terms energy: -318.789520 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -60.691 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -99.463 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1234.292880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.292880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.335226 (E_RNA) where: Base-Base interactions energy: -903.037 where: short stacking energy: -358.796 Base-Backbone interact. energy: 0.618 local terms energy: -339.916184 where: bonds (distance) C4'-P energy: -64.203 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -71.267 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -100.987 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1596.267341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.267341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.899111 (E_RNA) where: Base-Base interactions energy: -1146.973 where: short stacking energy: -454.555 Base-Backbone interact. energy: -0.640 local terms energy: -452.286041 where: bonds (distance) C4'-P energy: -77.909 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -93.174 flat angles P-C4'-P energy: -61.128 tors. eta vs tors. theta energy: -138.782 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1545.253972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.253972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.190509 (E_RNA) where: Base-Base interactions energy: -1122.429 where: short stacking energy: -441.115 Base-Backbone interact. energy: 0.736 local terms energy: -424.497597 where: bonds (distance) C4'-P energy: -75.600 bonds (distance) P-C4' energy: -82.614 flat angles C4'-P-C4' energy: -86.780 flat angles P-C4'-P energy: -63.838 tors. eta vs tors. theta energy: -115.667 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1556.216996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.216996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.756420 (E_RNA) where: Base-Base interactions energy: -1111.309 where: short stacking energy: -444.084 Base-Backbone interact. energy: 0.652 local terms energy: -446.099870 where: bonds (distance) C4'-P energy: -85.055 bonds (distance) P-C4' energy: -78.495 flat angles C4'-P-C4' energy: -90.357 flat angles P-C4'-P energy: -66.566 tors. eta vs tors. theta energy: -125.625 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: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1473.525091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.525091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.250445 (E_RNA) where: Base-Base interactions energy: -1066.012 where: short stacking energy: -440.217 Base-Backbone interact. energy: -1.835 local terms energy: -408.945417 where: bonds (distance) C4'-P energy: -76.565 bonds (distance) P-C4' energy: -77.437 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -125.490 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1416.888499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.888499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.813076 (E_RNA) where: Base-Base interactions energy: -1003.196 where: short stacking energy: -385.706 Base-Backbone interact. energy: -1.297 local terms energy: -413.319439 where: bonds (distance) C4'-P energy: -71.777 bonds (distance) P-C4' energy: -82.321 flat angles C4'-P-C4' energy: -83.704 flat angles P-C4'-P energy: -62.690 tors. eta vs tors. theta energy: -112.826 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: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1364.601907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.601907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.107139 (E_RNA) where: Base-Base interactions energy: -963.270 where: short stacking energy: -395.483 Base-Backbone interact. energy: 0.218 local terms energy: -403.054432 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -80.074 flat angles C4'-P-C4' energy: -83.872 flat angles P-C4'-P energy: -57.042 tors. eta vs tors. theta energy: -113.031 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1345.094027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.094027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.727155 (E_RNA) where: Base-Base interactions energy: -941.340 where: short stacking energy: -381.711 Base-Backbone interact. energy: -1.139 local terms energy: -403.248565 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -76.856 flat angles C4'-P-C4' energy: -76.280 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -111.563 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1235.098261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.098261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.531868 (E_RNA) where: Base-Base interactions energy: -895.401 where: short stacking energy: -348.635 Base-Backbone interact. energy: -0.613 local terms energy: -341.517274 where: bonds (distance) C4'-P energy: -68.226 bonds (distance) P-C4' energy: -71.785 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -89.145 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1288.264253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.264253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.806924 (E_RNA) where: Base-Base interactions energy: -931.217 where: short stacking energy: -378.086 Base-Backbone interact. energy: -0.282 local terms energy: -361.307985 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -81.614 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -98.014 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1230.811081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.811081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.172449 (E_RNA) where: Base-Base interactions energy: -888.359 where: short stacking energy: -352.476 Base-Backbone interact. energy: -0.074 local terms energy: -350.220935 where: bonds (distance) C4'-P energy: -70.748 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -88.171 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1602.715950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.715950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.561812 (E_RNA) where: Base-Base interactions energy: -1155.641 where: short stacking energy: -446.875 Base-Backbone interact. energy: -0.639 local terms energy: -450.282109 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -83.257 flat angles C4'-P-C4' energy: -97.354 flat angles P-C4'-P energy: -57.561 tors. eta vs tors. theta energy: -134.985 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1547.547587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.547587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.966403 (E_RNA) where: Base-Base interactions energy: -1108.228 where: short stacking energy: -430.101 Base-Backbone interact. energy: -0.582 local terms energy: -439.156824 where: bonds (distance) C4'-P energy: -74.032 bonds (distance) P-C4' energy: -84.506 flat angles C4'-P-C4' energy: -97.418 flat angles P-C4'-P energy: -60.653 tors. eta vs tors. theta energy: -122.548 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1558.522133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.522133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.132743 (E_RNA) where: Base-Base interactions energy: -1126.494 where: short stacking energy: -451.677 Base-Backbone interact. energy: -1.783 local terms energy: -431.593538 where: bonds (distance) C4'-P energy: -69.980 bonds (distance) P-C4' energy: -82.533 flat angles C4'-P-C4' energy: -90.897 flat angles P-C4'-P energy: -68.079 tors. eta vs tors. theta energy: -120.105 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1453.164495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.164495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.330734 (E_RNA) where: Base-Base interactions energy: -1044.458 where: short stacking energy: -408.068 Base-Backbone interact. energy: -0.562 local terms energy: -409.933701 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -81.573 flat angles C4'-P-C4' energy: -90.634 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -113.424 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1403.876310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.876310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.675737 (E_RNA) where: Base-Base interactions energy: -993.128 where: short stacking energy: -395.509 Base-Backbone interact. energy: -1.420 local terms energy: -413.127442 where: bonds (distance) C4'-P energy: -79.653 bonds (distance) P-C4' energy: -74.755 flat angles C4'-P-C4' energy: -90.425 flat angles P-C4'-P energy: -59.345 tors. eta vs tors. theta energy: -108.950 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1374.985734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.985734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.750039 (E_RNA) where: Base-Base interactions energy: -1007.916 where: short stacking energy: -399.517 Base-Backbone interact. energy: -0.392 local terms energy: -367.442377 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -92.085 flat angles P-C4'-P energy: -56.813 tors. eta vs tors. theta energy: -111.103 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1358.344207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.344207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.391376 (E_RNA) where: Base-Base interactions energy: -960.853 where: short stacking energy: -377.389 Base-Backbone interact. energy: 2.320 local terms energy: -400.858011 where: bonds (distance) C4'-P energy: -78.829 bonds (distance) P-C4' energy: -80.607 flat angles C4'-P-C4' energy: -80.310 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -112.814 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1263.882616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.882616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.539685 (E_RNA) where: Base-Base interactions energy: -930.905 where: short stacking energy: -362.416 Base-Backbone interact. energy: -3.911 local terms energy: -332.137839 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -92.210 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1284.596781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.596781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.294085 (E_RNA) where: Base-Base interactions energy: -922.836 where: short stacking energy: -374.548 Base-Backbone interact. energy: -0.081 local terms energy: -363.377306 where: bonds (distance) C4'-P energy: -66.709 bonds (distance) P-C4' energy: -66.817 flat angles C4'-P-C4' energy: -80.000 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -108.428 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1262.634381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.634381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.400751 (E_RNA) where: Base-Base interactions energy: -913.493 where: short stacking energy: -367.457 Base-Backbone interact. energy: 0.673 local terms energy: -353.580636 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -90.953 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -107.408 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1598.012126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.012126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.489383 (E_RNA) where: Base-Base interactions energy: -1134.399 where: short stacking energy: -432.456 Base-Backbone interact. energy: -1.172 local terms energy: -466.918133 where: bonds (distance) C4'-P energy: -89.240 bonds (distance) P-C4' energy: -86.096 flat angles C4'-P-C4' energy: -101.541 flat angles P-C4'-P energy: -60.544 tors. eta vs tors. theta energy: -129.498 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1571.330238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.330238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.155532 (E_RNA) where: Base-Base interactions energy: -1118.924 where: short stacking energy: -445.591 Base-Backbone interact. energy: -1.502 local terms energy: -451.854209 where: bonds (distance) C4'-P energy: -72.474 bonds (distance) P-C4' energy: -88.357 flat angles C4'-P-C4' energy: -95.606 flat angles P-C4'-P energy: -68.487 tors. eta vs tors. theta energy: -126.930 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1507.375575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.375575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.583063 (E_RNA) where: Base-Base interactions energy: -1076.839 where: short stacking energy: -443.416 Base-Backbone interact. energy: 0.730 local terms energy: -432.473636 where: bonds (distance) C4'-P energy: -77.803 bonds (distance) P-C4' energy: -73.315 flat angles C4'-P-C4' energy: -89.384 flat angles P-C4'-P energy: -63.394 tors. eta vs tors. theta energy: -128.578 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1429.472113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.472113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.676478 (E_RNA) where: Base-Base interactions energy: -1006.850 where: short stacking energy: -418.268 Base-Backbone interact. energy: 0.521 local terms energy: -425.348004 where: bonds (distance) C4'-P energy: -68.960 bonds (distance) P-C4' energy: -74.144 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -69.140 tors. eta vs tors. theta energy: -120.541 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1455.347843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.347843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.929600 (E_RNA) where: Base-Base interactions energy: -1056.800 where: short stacking energy: -413.805 Base-Backbone interact. energy: -1.572 local terms energy: -398.558178 where: bonds (distance) C4'-P energy: -65.508 bonds (distance) P-C4' energy: -81.680 flat angles C4'-P-C4' energy: -86.190 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -112.228 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1374.774780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.774780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.089873 (E_RNA) where: Base-Base interactions energy: -994.039 where: short stacking energy: -403.801 Base-Backbone interact. energy: -0.525 local terms energy: -381.526506 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -76.315 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -113.633 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1317.652082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.652082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.862677 (E_RNA) where: Base-Base interactions energy: -958.827 where: short stacking energy: -371.510 Base-Backbone interact. energy: -0.883 local terms energy: -360.755697 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -83.350 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -101.158 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1263.597871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.597871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.497982 (E_RNA) where: Base-Base interactions energy: -914.471 where: short stacking energy: -352.746 Base-Backbone interact. energy: -1.358 local terms energy: -349.059740 where: bonds (distance) C4'-P energy: -64.010 bonds (distance) P-C4' energy: -66.468 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -90.805 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1263.471986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.471986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.631427 (E_RNA) where: Base-Base interactions energy: -899.209 where: short stacking energy: -354.997 Base-Backbone interact. energy: -1.051 local terms energy: -364.370703 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -98.650 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1247.184168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.184168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.150300 (E_RNA) where: Base-Base interactions energy: -923.122 where: short stacking energy: -370.025 Base-Backbone interact. energy: -1.015 local terms energy: -332.013646 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -100.800 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1598.193271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.193271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.331275 (E_RNA) where: Base-Base interactions energy: -1146.494 where: short stacking energy: -452.242 Base-Backbone interact. energy: 2.273 local terms energy: -456.110208 where: bonds (distance) C4'-P energy: -79.975 bonds (distance) P-C4' energy: -86.806 flat angles C4'-P-C4' energy: -91.408 flat angles P-C4'-P energy: -65.599 tors. eta vs tors. theta energy: -132.322 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1548.031768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.031768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.022117 (E_RNA) where: Base-Base interactions energy: -1092.315 where: short stacking energy: -445.089 Base-Backbone interact. energy: -0.970 local terms energy: -455.737536 where: bonds (distance) C4'-P energy: -87.256 bonds (distance) P-C4' energy: -82.829 flat angles C4'-P-C4' energy: -91.315 flat angles P-C4'-P energy: -68.794 tors. eta vs tors. theta energy: -125.543 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: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1507.631051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.631051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.488776 (E_RNA) where: Base-Base interactions energy: -1082.798 where: short stacking energy: -429.717 Base-Backbone interact. energy: -1.118 local terms energy: -424.572957 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -81.937 flat angles C4'-P-C4' energy: -89.116 flat angles P-C4'-P energy: -63.068 tors. eta vs tors. theta energy: -122.214 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1457.948296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.948296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.182691 (E_RNA) where: Base-Base interactions energy: -1026.848 where: short stacking energy: -423.852 Base-Backbone interact. energy: -1.086 local terms energy: -432.248433 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -77.958 flat angles C4'-P-C4' energy: -92.325 flat angles P-C4'-P energy: -62.817 tors. eta vs tors. theta energy: -124.586 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1456.162467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.162467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.791819 (E_RNA) where: Base-Base interactions energy: -1059.007 where: short stacking energy: -405.570 Base-Backbone interact. energy: 0.298 local terms energy: -398.083279 where: bonds (distance) C4'-P energy: -71.490 bonds (distance) P-C4' energy: -79.252 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -109.389 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1366.564155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.564155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.608473 (E_RNA) where: Base-Base interactions energy: -986.906 where: short stacking energy: -398.727 Base-Backbone interact. energy: -2.425 local terms energy: -378.277317 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -111.253 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1326.203154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.203154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.472762 (E_RNA) where: Base-Base interactions energy: -958.584 where: short stacking energy: -368.067 Base-Backbone interact. energy: 1.837 local terms energy: -370.726369 where: bonds (distance) C4'-P energy: -74.347 bonds (distance) P-C4' energy: -75.468 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -93.012 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1292.425084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.425084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.280191 (E_RNA) where: Base-Base interactions energy: -943.305 where: short stacking energy: -354.629 Base-Backbone interact. energy: -0.085 local terms energy: -349.889408 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -73.700 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -92.526 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1264.092551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.092551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.085482 (E_RNA) where: Base-Base interactions energy: -908.280 where: short stacking energy: -347.185 Base-Backbone interact. energy: -0.850 local terms energy: -357.156207 where: bonds (distance) C4'-P energy: -73.607 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -80.257 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -99.104 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1271.453334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.453334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.588812 (E_RNA) where: Base-Base interactions energy: -916.377 where: short stacking energy: -350.717 Base-Backbone interact. energy: -1.341 local terms energy: -356.871221 where: bonds (distance) C4'-P energy: -83.051 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -71.719 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -96.047 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1612.980924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.980924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.050034 (E_RNA) where: Base-Base interactions energy: -1152.908 where: short stacking energy: -466.737 Base-Backbone interact. energy: -1.073 local terms energy: -462.068761 where: bonds (distance) C4'-P energy: -79.504 bonds (distance) P-C4' energy: -82.323 flat angles C4'-P-C4' energy: -95.415 flat angles P-C4'-P energy: -67.370 tors. eta vs tors. theta energy: -137.457 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1580.861990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.861990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.173987 (E_RNA) where: Base-Base interactions energy: -1134.196 where: short stacking energy: -451.629 Base-Backbone interact. energy: -1.404 local terms energy: -446.573375 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -80.087 flat angles C4'-P-C4' energy: -92.093 flat angles P-C4'-P energy: -74.435 tors. eta vs tors. theta energy: -129.477 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1475.519916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.519916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.169259 (E_RNA) where: Base-Base interactions energy: -1064.881 where: short stacking energy: -435.901 Base-Backbone interact. energy: 1.165 local terms energy: -412.452880 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -85.207 flat angles P-C4'-P energy: -62.581 tors. eta vs tors. theta energy: -118.453 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1454.621065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.621065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.654413 (E_RNA) where: Base-Base interactions energy: -1045.816 where: short stacking energy: -419.036 Base-Backbone interact. energy: -0.791 local terms energy: -410.046863 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -73.581 flat angles C4'-P-C4' energy: -90.855 flat angles P-C4'-P energy: -58.587 tors. eta vs tors. theta energy: -116.626 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1438.625099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.625099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.031861 (E_RNA) where: Base-Base interactions energy: -1036.554 where: short stacking energy: -424.925 Base-Backbone interact. energy: -1.019 local terms energy: -402.458015 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -73.129 flat angles C4'-P-C4' energy: -93.447 flat angles P-C4'-P energy: -60.124 tors. eta vs tors. theta energy: -120.879 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: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1330.683489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.683489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.352527 (E_RNA) where: Base-Base interactions energy: -959.243 where: short stacking energy: -388.773 Base-Backbone interact. energy: -1.443 local terms energy: -371.666157 where: bonds (distance) C4'-P energy: -70.292 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -112.488 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: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1339.839613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.839613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.990100 (E_RNA) where: Base-Base interactions energy: -958.787 where: short stacking energy: -370.923 Base-Backbone interact. energy: 3.328 local terms energy: -385.530530 where: bonds (distance) C4'-P energy: -75.119 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -94.156 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -100.906 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1297.704092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.704092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.926631 (E_RNA) where: Base-Base interactions energy: -934.148 where: short stacking energy: -369.400 Base-Backbone interact. energy: 1.635 local terms energy: -366.414042 where: bonds (distance) C4'-P energy: -70.304 bonds (distance) P-C4' energy: -74.707 flat angles C4'-P-C4' energy: -70.702 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -108.078 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1251.108907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.108907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.191096 (E_RNA) where: Base-Base interactions energy: -905.833 where: short stacking energy: -347.768 Base-Backbone interact. energy: 1.651 local terms energy: -349.008510 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -83.128 flat angles P-C4'-P energy: -54.944 tors. eta vs tors. theta energy: -96.881 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1221.888660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.888660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.235431 (E_RNA) where: Base-Base interactions energy: -886.140 where: short stacking energy: -344.503 Base-Backbone interact. energy: 0.730 local terms energy: -341.825178 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -79.714 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -84.737 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1603.789898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.789898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.037486 (E_RNA) where: Base-Base interactions energy: -1147.831 where: short stacking energy: -457.145 Base-Backbone interact. energy: -2.089 local terms energy: -457.117170 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -83.718 flat angles C4'-P-C4' energy: -102.701 flat angles P-C4'-P energy: -64.410 tors. eta vs tors. theta energy: -132.315 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1553.061943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.061943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.364877 (E_RNA) where: Base-Base interactions energy: -1124.735 where: short stacking energy: -450.674 Base-Backbone interact. energy: -0.711 local terms energy: -429.918887 where: bonds (distance) C4'-P energy: -70.551 bonds (distance) P-C4' energy: -80.949 flat angles C4'-P-C4' energy: -91.103 flat angles P-C4'-P energy: -62.344 tors. eta vs tors. theta energy: -124.972 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1480.499570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.499570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.271536 (E_RNA) where: Base-Base interactions energy: -1066.327 where: short stacking energy: -406.338 Base-Backbone interact. energy: -1.448 local terms energy: -413.496959 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -88.408 flat angles C4'-P-C4' energy: -99.866 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -115.109 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1446.605629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.605629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.938884 (E_RNA) where: Base-Base interactions energy: -1042.266 where: short stacking energy: -433.202 Base-Backbone interact. energy: -0.320 local terms energy: -406.436717 where: bonds (distance) C4'-P energy: -75.689 bonds (distance) P-C4' energy: -67.162 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -60.324 tors. eta vs tors. theta energy: -121.331 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1454.686135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.686135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.448813 (E_RNA) where: Base-Base interactions energy: -1039.605 where: short stacking energy: -403.462 Base-Backbone interact. energy: -0.914 local terms energy: -414.930368 where: bonds (distance) C4'-P energy: -67.931 bonds (distance) P-C4' energy: -78.344 flat angles C4'-P-C4' energy: -90.898 flat angles P-C4'-P energy: -55.035 tors. eta vs tors. theta energy: -122.722 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1352.348015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.348015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.180778 (E_RNA) where: Base-Base interactions energy: -993.431 where: short stacking energy: -384.297 Base-Backbone interact. energy: -1.257 local terms energy: -360.584535 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -70.724 flat angles C4'-P-C4' energy: -70.769 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -103.242 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1344.204736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.204736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.349956 (E_RNA) where: Base-Base interactions energy: -969.743 where: short stacking energy: -379.618 Base-Backbone interact. energy: -2.889 local terms energy: -372.717440 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -86.294 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -105.078 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1325.328642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.328642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.474363 (E_RNA) where: Base-Base interactions energy: -957.328 where: short stacking energy: -379.054 Base-Backbone interact. energy: -2.455 local terms energy: -366.939580 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -70.375 flat angles C4'-P-C4' energy: -87.330 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -105.718 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1248.928412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.928412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.479200 (E_RNA) where: Base-Base interactions energy: -908.125 where: short stacking energy: -359.553 Base-Backbone interact. energy: 2.117 local terms energy: -350.470763 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -54.313 tors. eta vs tors. theta energy: -97.771 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1225.969865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.969865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.399213 (E_RNA) where: Base-Base interactions energy: -885.620 where: short stacking energy: -344.672 Base-Backbone interact. energy: 0.387 local terms energy: -344.165969 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -59.831 tors. eta vs tors. theta energy: -84.639 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1614.841453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.841453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.388474 (E_RNA) where: Base-Base interactions energy: -1165.466 where: short stacking energy: -470.342 Base-Backbone interact. energy: -1.464 local terms energy: -449.458777 where: bonds (distance) C4'-P energy: -70.801 bonds (distance) P-C4' energy: -83.789 flat angles C4'-P-C4' energy: -93.573 flat angles P-C4'-P energy: -64.697 tors. eta vs tors. theta energy: -136.599 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1552.261667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.261667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.296621 (E_RNA) where: Base-Base interactions energy: -1136.006 where: short stacking energy: -445.820 Base-Backbone interact. energy: -0.813 local terms energy: -417.147487 where: bonds (distance) C4'-P energy: -73.115 bonds (distance) P-C4' energy: -71.567 flat angles C4'-P-C4' energy: -88.150 flat angles P-C4'-P energy: -62.623 tors. eta vs tors. theta energy: -121.692 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1493.957034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.957034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.320631 (E_RNA) where: Base-Base interactions energy: -1078.739 where: short stacking energy: -425.928 Base-Backbone interact. energy: -0.573 local terms energy: -416.009177 where: bonds (distance) C4'-P energy: -78.608 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -95.000 flat angles P-C4'-P energy: -59.336 tors. eta vs tors. theta energy: -118.263 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1477.067720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.067720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.191493 (E_RNA) where: Base-Base interactions energy: -1050.488 where: short stacking energy: -417.160 Base-Backbone interact. energy: -0.519 local terms energy: -427.184432 where: bonds (distance) C4'-P energy: -79.399 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -95.874 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -131.301 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1375.635615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.635615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.186447 (E_RNA) where: Base-Base interactions energy: -978.417 where: short stacking energy: -396.075 Base-Backbone interact. energy: -0.223 local terms energy: -400.546279 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -78.371 flat angles C4'-P-C4' energy: -85.867 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -110.838 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1358.748986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.748986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.679193 (E_RNA) where: Base-Base interactions energy: -981.989 where: short stacking energy: -381.434 Base-Backbone interact. energy: -0.629 local terms energy: -377.061635 where: bonds (distance) C4'-P energy: -65.280 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -84.663 flat angles P-C4'-P energy: -46.913 tors. eta vs tors. theta energy: -111.410 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: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1342.488610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.488610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.012791 (E_RNA) where: Base-Base interactions energy: -960.479 where: short stacking energy: -376.998 Base-Backbone interact. energy: 0.296 local terms energy: -383.872174 where: bonds (distance) C4'-P energy: -71.540 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -90.258 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -104.056 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1338.827007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.827007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.920965 (E_RNA) where: Base-Base interactions energy: -990.919 where: short stacking energy: -382.699 Base-Backbone interact. energy: 1.643 local terms energy: -350.644373 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -74.333 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -106.404 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1252.071341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.071341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.013781 (E_RNA) where: Base-Base interactions energy: -903.128 where: short stacking energy: -368.491 Base-Backbone interact. energy: -1.290 local terms energy: -352.595704 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -54.293 tors. eta vs tors. theta energy: -96.781 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1191.381168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.381168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.765063 (E_RNA) where: Base-Base interactions energy: -873.559 where: short stacking energy: -350.118 Base-Backbone interact. energy: -0.736 local terms energy: -320.299433 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -65.852 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1611.942371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.942371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.749871 (E_RNA) where: Base-Base interactions energy: -1153.080 where: short stacking energy: -466.990 Base-Backbone interact. energy: 0.799 local terms energy: -461.468532 where: bonds (distance) C4'-P energy: -85.147 bonds (distance) P-C4' energy: -86.470 flat angles C4'-P-C4' energy: -96.373 flat angles P-C4'-P energy: -62.298 tors. eta vs tors. theta energy: -131.180 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1543.756363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.756363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.701346 (E_RNA) where: Base-Base interactions energy: -1115.270 where: short stacking energy: -436.482 Base-Backbone interact. energy: 0.077 local terms energy: -429.508753 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -82.965 flat angles C4'-P-C4' energy: -99.872 flat angles P-C4'-P energy: -61.334 tors. eta vs tors. theta energy: -119.151 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: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1489.312929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.312929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.718401 (E_RNA) where: Base-Base interactions energy: -1072.956 where: short stacking energy: -416.949 Base-Backbone interact. energy: -2.461 local terms energy: -415.302024 where: bonds (distance) C4'-P energy: -75.238 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -90.734 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -121.267 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1476.459873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.459873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.699328 (E_RNA) where: Base-Base interactions energy: -1054.571 where: short stacking energy: -434.064 Base-Backbone interact. energy: -0.095 local terms energy: -423.033371 where: bonds (distance) C4'-P energy: -73.373 bonds (distance) P-C4' energy: -77.097 flat angles C4'-P-C4' energy: -88.633 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -129.538 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1380.039660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.039660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.947727 (E_RNA) where: Base-Base interactions energy: -997.617 where: short stacking energy: -395.097 Base-Backbone interact. energy: 1.107 local terms energy: -384.437875 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -76.772 flat angles C4'-P-C4' energy: -88.026 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -101.532 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: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1385.442461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.442461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.766325 (E_RNA) where: Base-Base interactions energy: -988.945 where: short stacking energy: -405.783 Base-Backbone interact. energy: -0.050 local terms energy: -404.356726 where: bonds (distance) C4'-P energy: -67.422 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: -113.340 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1363.754594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.754594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.380433 (E_RNA) where: Base-Base interactions energy: -995.454 where: short stacking energy: -392.705 Base-Backbone interact. energy: -1.505 local terms energy: -368.420858 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -110.370 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1270.654053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.654053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.245835 (E_RNA) where: Base-Base interactions energy: -933.376 where: short stacking energy: -358.757 Base-Backbone interact. energy: -0.204 local terms energy: -342.708537 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -102.617 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1263.824400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.824400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.484199 (E_RNA) where: Base-Base interactions energy: -907.366 where: short stacking energy: -353.818 Base-Backbone interact. energy: 4.400 local terms energy: -367.518265 where: bonds (distance) C4'-P energy: -76.535 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -84.752 flat angles P-C4'-P energy: -54.383 tors. eta vs tors. theta energy: -93.514 Dist. restrs. and SS energy: 6.660 (S_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: 464 Temperature: 1.350000 Total energy: -1221.358029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.358029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.722092 (E_RNA) where: Base-Base interactions energy: -871.910 where: short stacking energy: -354.706 Base-Backbone interact. energy: -0.580 local terms energy: -352.232154 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -66.495 flat angles C4'-P-C4' energy: -76.866 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -98.385 Dist. restrs. and SS energy: 3.364 (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: 465 Temperature: 0.900000 Total energy: -1623.311206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.311206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.449267 (E_RNA) where: Base-Base interactions energy: -1172.983 where: short stacking energy: -470.264 Base-Backbone interact. energy: -1.027 local terms energy: -452.439665 where: bonds (distance) C4'-P energy: -80.548 bonds (distance) P-C4' energy: -74.724 flat angles C4'-P-C4' energy: -99.388 flat angles P-C4'-P energy: -62.353 tors. eta vs tors. theta energy: -135.427 Dist. restrs. and SS energy: 3.138 (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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1574.707018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.707018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.211308 (E_RNA) where: Base-Base interactions energy: -1130.840 where: short stacking energy: -454.171 Base-Backbone interact. energy: 0.587 local terms energy: -447.079943 where: bonds (distance) C4'-P energy: -77.934 bonds (distance) P-C4' energy: -85.991 flat angles C4'-P-C4' energy: -96.139 flat angles P-C4'-P energy: -64.772 tors. eta vs tors. theta energy: -122.244 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1472.153382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.153382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.694423 (E_RNA) where: Base-Base interactions energy: -1065.262 where: short stacking energy: -416.365 Base-Backbone interact. energy: 0.590 local terms energy: -410.022008 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -77.084 flat angles C4'-P-C4' energy: -87.756 flat angles P-C4'-P energy: -60.096 tors. eta vs tors. theta energy: -116.956 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1446.380444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.380444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.772610 (E_RNA) where: Base-Base interactions energy: -1025.717 where: short stacking energy: -410.275 Base-Backbone interact. energy: -0.560 local terms energy: -421.495037 where: bonds (distance) C4'-P energy: -79.144 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -78.277 flat angles P-C4'-P energy: -61.467 tors. eta vs tors. theta energy: -125.189 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: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1398.916323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.916323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.820847 (E_RNA) where: Base-Base interactions energy: -998.767 where: short stacking energy: -394.752 Base-Backbone interact. energy: -1.090 local terms energy: -399.964105 where: bonds (distance) C4'-P energy: -80.663 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -85.743 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -117.559 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1355.988047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.988047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.826880 (E_RNA) where: Base-Base interactions energy: -1014.395 where: short stacking energy: -400.507 Base-Backbone interact. energy: -1.861 local terms energy: -352.571282 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -88.197 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -102.729 Dist. restrs. and SS energy: 12.839 (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: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1352.738218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.738218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.956468 (E_RNA) where: Base-Base interactions energy: -972.186 where: short stacking energy: -382.850 Base-Backbone interact. energy: -1.396 local terms energy: -382.195175 where: bonds (distance) C4'-P energy: -69.642 bonds (distance) P-C4' energy: -70.645 flat angles C4'-P-C4' energy: -85.034 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -112.339 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1298.826809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.826809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.047153 (E_RNA) where: Base-Base interactions energy: -928.974 where: short stacking energy: -359.205 Base-Backbone interact. energy: -0.930 local terms energy: -373.142972 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -63.670 flat angles C4'-P-C4' energy: -83.764 flat angles P-C4'-P energy: -60.514 tors. eta vs tors. theta energy: -97.760 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1254.914210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.914210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.816250 (E_RNA) where: Base-Base interactions energy: -905.976 where: short stacking energy: -350.339 Base-Backbone interact. energy: 1.635 local terms energy: -362.036538 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -64.846 flat angles C4'-P-C4' energy: -91.773 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -93.922 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1223.135893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.135893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.266836 (E_RNA) where: Base-Base interactions energy: -887.025 where: short stacking energy: -351.634 Base-Backbone interact. energy: 1.399 local terms energy: -339.640908 where: bonds (distance) C4'-P energy: -63.543 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -96.448 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1611.855593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.855593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.277169 (E_RNA) where: Base-Base interactions energy: -1167.152 where: short stacking energy: -457.367 Base-Backbone interact. energy: -0.827 local terms energy: -446.297915 where: bonds (distance) C4'-P energy: -72.666 bonds (distance) P-C4' energy: -86.305 flat angles C4'-P-C4' energy: -93.014 flat angles P-C4'-P energy: -67.032 tors. eta vs tors. theta energy: -127.281 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1542.834656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.834656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.521307 (E_RNA) where: Base-Base interactions energy: -1104.868 where: short stacking energy: -451.849 Base-Backbone interact. energy: -1.854 local terms energy: -438.800132 where: bonds (distance) C4'-P energy: -73.605 bonds (distance) P-C4' energy: -84.646 flat angles C4'-P-C4' energy: -95.489 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -123.973 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1521.374175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.374175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.999285 (E_RNA) where: Base-Base interactions energy: -1081.139 where: short stacking energy: -448.107 Base-Backbone interact. energy: -2.083 local terms energy: -440.777136 where: bonds (distance) C4'-P energy: -80.420 bonds (distance) P-C4' energy: -79.858 flat angles C4'-P-C4' energy: -88.572 flat angles P-C4'-P energy: -61.694 tors. eta vs tors. theta energy: -130.235 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1469.002050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.002050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.186639 (E_RNA) where: Base-Base interactions energy: -1059.509 where: short stacking energy: -410.559 Base-Backbone interact. energy: -0.729 local terms energy: -409.948408 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -75.451 flat angles C4'-P-C4' energy: -86.615 flat angles P-C4'-P energy: -54.486 tors. eta vs tors. theta energy: -123.351 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: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1387.306466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.306466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.679481 (E_RNA) where: Base-Base interactions energy: -985.246 where: short stacking energy: -384.195 Base-Backbone interact. energy: -1.530 local terms energy: -401.903624 where: bonds (distance) C4'-P energy: -71.378 bonds (distance) P-C4' energy: -75.415 flat angles C4'-P-C4' energy: -87.984 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -111.449 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: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1365.638682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.638682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.502685 (E_RNA) where: Base-Base interactions energy: -986.112 where: short stacking energy: -401.757 Base-Backbone interact. energy: 1.287 local terms energy: -386.678195 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -87.948 flat angles C4'-P-C4' energy: -84.568 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -105.080 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: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1381.100989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.100989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.422365 (E_RNA) where: Base-Base interactions energy: -991.876 where: short stacking energy: -387.699 Base-Backbone interact. energy: -1.110 local terms energy: -390.436469 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -84.970 flat angles P-C4'-P energy: -57.336 tors. eta vs tors. theta energy: -112.805 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1276.877431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.812531 (E_RNA) where: Base-Base interactions energy: -927.993 where: short stacking energy: -369.173 Base-Backbone interact. energy: -0.261 local terms energy: -355.558211 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -87.888 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -102.514 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1258.637286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.637286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.865198 (E_RNA) where: Base-Base interactions energy: -902.051 where: short stacking energy: -344.946 Base-Backbone interact. energy: -0.572 local terms energy: -364.934666 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -76.939 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -103.375 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1228.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.118158 (E_RNA) where: Base-Base interactions energy: -884.581 where: short stacking energy: -354.512 Base-Backbone interact. energy: -1.224 local terms energy: -345.313956 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -103.230 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1609.374517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.374517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.052751 (E_RNA) where: Base-Base interactions energy: -1163.977 where: short stacking energy: -457.982 Base-Backbone interact. energy: -0.557 local terms energy: -447.518121 where: bonds (distance) C4'-P energy: -74.416 bonds (distance) P-C4' energy: -83.368 flat angles C4'-P-C4' energy: -97.153 flat angles P-C4'-P energy: -66.517 tors. eta vs tors. theta energy: -126.063 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1542.671679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.671679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.378766 (E_RNA) where: Base-Base interactions energy: -1108.594 where: short stacking energy: -445.100 Base-Backbone interact. energy: 0.663 local terms energy: -437.448077 where: bonds (distance) C4'-P energy: -75.137 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -96.797 flat angles P-C4'-P energy: -57.997 tors. eta vs tors. theta energy: -129.172 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1499.963343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.963343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.719661 (E_RNA) where: Base-Base interactions energy: -1082.978 where: short stacking energy: -452.162 Base-Backbone interact. energy: -1.314 local terms energy: -417.427600 where: bonds (distance) C4'-P energy: -75.885 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -98.428 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -127.152 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1482.232178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.232178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.803688 (E_RNA) where: Base-Base interactions energy: -1056.669 where: short stacking energy: -421.540 Base-Backbone interact. energy: 1.078 local terms energy: -427.212910 where: bonds (distance) C4'-P energy: -69.378 bonds (distance) P-C4' energy: -78.837 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -69.424 tors. eta vs tors. theta energy: -123.464 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1379.789198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.789198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.715981 (E_RNA) where: Base-Base interactions energy: -976.652 where: short stacking energy: -378.701 Base-Backbone interact. energy: -1.379 local terms energy: -402.685138 where: bonds (distance) C4'-P energy: -69.074 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -87.003 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -117.367 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: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1395.891551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.891551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.893648 (E_RNA) where: Base-Base interactions energy: -1032.049 where: short stacking energy: -421.800 Base-Backbone interact. energy: -2.418 local terms energy: -362.427445 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -81.076 flat angles P-C4'-P energy: -55.024 tors. eta vs tors. theta energy: -108.708 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1292.292387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.292387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.811336 (E_RNA) where: Base-Base interactions energy: -950.622 where: short stacking energy: -390.599 Base-Backbone interact. energy: 4.514 local terms energy: -348.703087 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -72.456 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -103.575 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1296.730224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.730224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.229184 (E_RNA) where: Base-Base interactions energy: -930.008 where: short stacking energy: -382.802 Base-Backbone interact. energy: -1.512 local terms energy: -367.709111 where: bonds (distance) C4'-P energy: -76.898 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -71.856 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -97.509 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1284.445140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.445140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.398295 (E_RNA) where: Base-Base interactions energy: -940.850 where: short stacking energy: -369.112 Base-Backbone interact. energy: -1.058 local terms energy: -347.696215 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -99.285 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1204.846568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.846568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.554398 (E_RNA) where: Base-Base interactions energy: -888.803 where: short stacking energy: -342.077 Base-Backbone interact. energy: -1.050 local terms energy: -320.700657 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -86.995 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1588.289544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.289544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.187911 (E_RNA) where: Base-Base interactions energy: -1145.235 where: short stacking energy: -463.657 Base-Backbone interact. energy: -0.553 local terms energy: -445.399461 where: bonds (distance) C4'-P energy: -78.577 bonds (distance) P-C4' energy: -79.782 flat angles C4'-P-C4' energy: -96.042 flat angles P-C4'-P energy: -58.772 tors. eta vs tors. theta energy: -132.226 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1560.523953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.523953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.113428 (E_RNA) where: Base-Base interactions energy: -1122.287 where: short stacking energy: -445.494 Base-Backbone interact. energy: -2.049 local terms energy: -437.777155 where: bonds (distance) C4'-P energy: -79.171 bonds (distance) P-C4' energy: -69.305 flat angles C4'-P-C4' energy: -98.296 flat angles P-C4'-P energy: -65.178 tors. eta vs tors. theta energy: -125.828 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1511.274485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.274485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.848065 (E_RNA) where: Base-Base interactions energy: -1085.659 where: short stacking energy: -436.255 Base-Backbone interact. energy: -1.795 local terms energy: -428.626584 where: bonds (distance) C4'-P energy: -75.775 bonds (distance) P-C4' energy: -73.510 flat angles C4'-P-C4' energy: -102.527 flat angles P-C4'-P energy: -56.190 tors. eta vs tors. theta energy: -120.624 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1478.105222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.105222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.009335 (E_RNA) where: Base-Base interactions energy: -1068.703 where: short stacking energy: -416.590 Base-Backbone interact. energy: 1.098 local terms energy: -411.404888 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -87.020 flat angles P-C4'-P energy: -61.520 tors. eta vs tors. theta energy: -127.075 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: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1430.531903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.531903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.699193 (E_RNA) where: Base-Base interactions energy: -1024.122 where: short stacking energy: -415.163 Base-Backbone interact. energy: 0.596 local terms energy: -408.173276 where: bonds (distance) C4'-P energy: -72.194 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -95.817 flat angles P-C4'-P energy: -61.529 tors. eta vs tors. theta energy: -113.634 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1344.620541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.620541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.497884 (E_RNA) where: Base-Base interactions energy: -943.996 where: short stacking energy: -401.436 Base-Backbone interact. energy: 1.224 local terms energy: -405.725805 where: bonds (distance) C4'-P energy: -79.691 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -54.731 tors. eta vs tors. theta energy: -117.616 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1330.163337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.163337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.427353 (E_RNA) where: Base-Base interactions energy: -948.053 where: short stacking energy: -370.826 Base-Backbone interact. energy: -0.126 local terms energy: -385.249145 where: bonds (distance) C4'-P energy: -78.106 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -90.591 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -102.967 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1291.148657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.148657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.440532 (E_RNA) where: Base-Base interactions energy: -964.738 where: short stacking energy: -385.855 Base-Backbone interact. energy: 4.931 local terms energy: -332.634057 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -77.820 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -95.400 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1275.403218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.403218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.174140 (E_RNA) where: Base-Base interactions energy: -919.933 where: short stacking energy: -360.281 Base-Backbone interact. energy: 3.384 local terms energy: -359.624817 where: bonds (distance) C4'-P energy: -69.605 bonds (distance) P-C4' energy: -67.678 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -96.560 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1197.969347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.969347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.823026 (E_RNA) where: Base-Base interactions energy: -859.945 where: short stacking energy: -334.509 Base-Backbone interact. energy: 2.207 local terms energy: -344.085396 where: bonds (distance) C4'-P energy: -74.717 bonds (distance) P-C4' energy: -68.553 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -86.145 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1618.439870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.439870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.786449 (E_RNA) where: Base-Base interactions energy: -1186.890 where: short stacking energy: -464.836 Base-Backbone interact. energy: -0.690 local terms energy: -434.206495 where: bonds (distance) C4'-P energy: -81.250 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -90.037 flat angles P-C4'-P energy: -63.701 tors. eta vs tors. theta energy: -127.249 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1544.955632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.955632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.628941 (E_RNA) where: Base-Base interactions energy: -1096.453 where: short stacking energy: -437.114 Base-Backbone interact. energy: -1.598 local terms energy: -448.577691 where: bonds (distance) C4'-P energy: -79.905 bonds (distance) P-C4' energy: -84.580 flat angles C4'-P-C4' energy: -88.182 flat angles P-C4'-P energy: -63.770 tors. eta vs tors. theta energy: -132.141 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1513.894662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.894662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.996402 (E_RNA) where: Base-Base interactions energy: -1091.836 where: short stacking energy: -431.129 Base-Backbone interact. energy: -0.807 local terms energy: -423.353499 where: bonds (distance) C4'-P energy: -62.927 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -94.444 flat angles P-C4'-P energy: -68.860 tors. eta vs tors. theta energy: -123.606 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1481.300474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.300474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.266523 (E_RNA) where: Base-Base interactions energy: -1052.831 where: short stacking energy: -438.927 Base-Backbone interact. energy: -1.401 local terms energy: -431.034478 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -88.774 flat angles C4'-P-C4' energy: -93.965 flat angles P-C4'-P energy: -57.913 tors. eta vs tors. theta energy: -120.951 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1400.291568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.291568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.395682 (E_RNA) where: Base-Base interactions energy: -1014.563 where: short stacking energy: -411.685 Base-Backbone interact. energy: -1.883 local terms energy: -385.262971 where: bonds (distance) C4'-P energy: -66.535 bonds (distance) P-C4' energy: -71.500 flat angles C4'-P-C4' energy: -80.056 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -112.812 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1351.264566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.264566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.401495 (E_RNA) where: Base-Base interactions energy: -984.653 where: short stacking energy: -381.474 Base-Backbone interact. energy: -1.451 local terms energy: -366.298278 where: bonds (distance) C4'-P energy: -64.477 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -78.489 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -112.722 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1290.161751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.161751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.375969 (E_RNA) where: Base-Base interactions energy: -912.687 where: short stacking energy: -356.068 Base-Backbone interact. energy: -1.177 local terms energy: -383.511535 where: bonds (distance) C4'-P energy: -76.720 bonds (distance) P-C4' energy: -74.958 flat angles C4'-P-C4' energy: -81.068 flat angles P-C4'-P energy: -57.606 tors. eta vs tors. theta energy: -93.159 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1280.352317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.352317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.723006 (E_RNA) where: Base-Base interactions energy: -938.833 where: short stacking energy: -366.097 Base-Backbone interact. energy: 4.006 local terms energy: -350.896285 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -75.493 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -102.401 Dist. restrs. and SS energy: 5.371 (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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1249.768907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.768907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.646229 (E_RNA) where: Base-Base interactions energy: -909.380 where: short stacking energy: -360.758 Base-Backbone interact. energy: 0.407 local terms energy: -342.673574 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -79.619 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -109.646 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1214.406279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.406279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.092442 (E_RNA) where: Base-Base interactions energy: -909.697 where: short stacking energy: -350.993 Base-Backbone interact. energy: 5.303 local terms energy: -314.698329 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -78.550 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1606.305033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.305033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.492431 (E_RNA) where: Base-Base interactions energy: -1156.981 where: short stacking energy: -460.016 Base-Backbone interact. energy: -0.352 local terms energy: -451.159663 where: bonds (distance) C4'-P energy: -82.133 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -92.100 flat angles P-C4'-P energy: -67.905 tors. eta vs tors. theta energy: -126.289 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1548.856134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.856134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.927634 (E_RNA) where: Base-Base interactions energy: -1100.423 where: short stacking energy: -461.323 Base-Backbone interact. energy: 1.169 local terms energy: -455.775197 where: bonds (distance) C4'-P energy: -76.346 bonds (distance) P-C4' energy: -81.774 flat angles C4'-P-C4' energy: -99.052 flat angles P-C4'-P energy: -67.161 tors. eta vs tors. theta energy: -131.442 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1512.615672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.615672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.958519 (E_RNA) where: Base-Base interactions energy: -1082.047 where: short stacking energy: -428.363 Base-Backbone interact. energy: -0.870 local terms energy: -432.040931 where: bonds (distance) C4'-P energy: -71.881 bonds (distance) P-C4' energy: -75.963 flat angles C4'-P-C4' energy: -100.926 flat angles P-C4'-P energy: -60.020 tors. eta vs tors. theta energy: -123.251 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1505.004685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.004685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.480828 (E_RNA) where: Base-Base interactions energy: -1083.596 where: short stacking energy: -421.343 Base-Backbone interact. energy: 4.817 local terms energy: -426.701234 where: bonds (distance) C4'-P energy: -71.437 bonds (distance) P-C4' energy: -86.189 flat angles C4'-P-C4' energy: -85.351 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -123.996 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: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1409.336716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.336716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.514604 (E_RNA) where: Base-Base interactions energy: -992.227 where: short stacking energy: -402.962 Base-Backbone interact. energy: -2.759 local terms energy: -415.529541 where: bonds (distance) C4'-P energy: -78.215 bonds (distance) P-C4' energy: -77.834 flat angles C4'-P-C4' energy: -86.742 flat angles P-C4'-P energy: -54.625 tors. eta vs tors. theta energy: -118.113 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1359.810830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.810830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.770224 (E_RNA) where: Base-Base interactions energy: -969.028 where: short stacking energy: -392.405 Base-Backbone interact. energy: 0.024 local terms energy: -391.766174 where: bonds (distance) C4'-P energy: -75.352 bonds (distance) P-C4' energy: -75.955 flat angles C4'-P-C4' energy: -89.004 flat angles P-C4'-P energy: -52.607 tors. eta vs tors. theta energy: -98.848 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: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1346.056336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.056336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.556724 (E_RNA) where: Base-Base interactions energy: -969.120 where: short stacking energy: -382.609 Base-Backbone interact. energy: -0.145 local terms energy: -378.291403 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -79.065 flat angles C4'-P-C4' energy: -81.913 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -101.799 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1301.193582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.193582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.438167 (E_RNA) where: Base-Base interactions energy: -945.346 where: short stacking energy: -379.139 Base-Backbone interact. energy: -0.839 local terms energy: -359.253079 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -72.840 flat angles C4'-P-C4' energy: -78.460 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -102.197 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1267.728318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.728318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.517919 (E_RNA) where: Base-Base interactions energy: -922.650 where: short stacking energy: -360.240 Base-Backbone interact. energy: -1.178 local terms energy: -345.689702 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -84.348 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -95.818 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1272.567554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.567554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.294785 (E_RNA) where: Base-Base interactions energy: -914.018 where: short stacking energy: -377.937 Base-Backbone interact. energy: -1.277 local terms energy: -363.999544 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -77.658 flat angles C4'-P-C4' energy: -85.608 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -103.919 Dist. restrs. and SS energy: 6.727 (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: 471 Temperature: 0.900000 Total energy: -1610.393814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.393814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.843002 (E_RNA) where: Base-Base interactions energy: -1165.198 where: short stacking energy: -472.900 Base-Backbone interact. energy: -0.214 local terms energy: -448.431542 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -79.716 flat angles C4'-P-C4' energy: -98.313 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -138.851 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1546.572087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.572087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.270934 (E_RNA) where: Base-Base interactions energy: -1101.979 where: short stacking energy: -448.160 Base-Backbone interact. energy: -3.021 local terms energy: -443.271684 where: bonds (distance) C4'-P energy: -89.818 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -60.876 tors. eta vs tors. theta energy: -135.112 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1499.663341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.663341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.770234 (E_RNA) where: Base-Base interactions energy: -1055.994 where: short stacking energy: -439.106 Base-Backbone interact. energy: -0.564 local terms energy: -445.211851 where: bonds (distance) C4'-P energy: -78.855 bonds (distance) P-C4' energy: -87.125 flat angles C4'-P-C4' energy: -98.638 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -116.509 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1484.759784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.759784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.838052 (E_RNA) where: Base-Base interactions energy: -1055.286 where: short stacking energy: -428.896 Base-Backbone interact. energy: -0.924 local terms energy: -429.628488 where: bonds (distance) C4'-P energy: -73.688 bonds (distance) P-C4' energy: -86.608 flat angles C4'-P-C4' energy: -90.110 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -123.961 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: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1386.789982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.789982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.922279 (E_RNA) where: Base-Base interactions energy: -999.701 where: short stacking energy: -408.493 Base-Backbone interact. energy: -0.371 local terms energy: -387.850672 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -73.201 flat angles C4'-P-C4' energy: -85.954 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -110.382 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: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1360.507110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.507110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.808268 (E_RNA) where: Base-Base interactions energy: -999.252 where: short stacking energy: -384.847 Base-Backbone interact. energy: -0.390 local terms energy: -362.166208 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -84.107 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -96.502 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1348.916768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.916768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.580036 (E_RNA) where: Base-Base interactions energy: -963.783 where: short stacking energy: -392.071 Base-Backbone interact. energy: -1.160 local terms energy: -385.636494 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -89.597 flat angles P-C4'-P energy: -56.470 tors. eta vs tors. theta energy: -112.746 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1305.640096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.640096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.586241 (E_RNA) where: Base-Base interactions energy: -938.201 where: short stacking energy: -384.274 Base-Backbone interact. energy: -0.086 local terms energy: -372.298933 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -94.588 Dist. restrs. and SS energy: 4.946 (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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1231.662184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.662184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.139820 (E_RNA) where: Base-Base interactions energy: -869.962 where: short stacking energy: -343.387 Base-Backbone interact. energy: -1.617 local terms energy: -363.560388 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -84.046 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1239.201006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.201006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.796051 (E_RNA) where: Base-Base interactions energy: -909.754 where: short stacking energy: -351.049 Base-Backbone interact. energy: -2.639 local terms energy: -330.403112 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -85.698 flat angles P-C4'-P energy: -44.976 tors. eta vs tors. theta energy: -93.693 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1597.915286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.915286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.031034 (E_RNA) where: Base-Base interactions energy: -1134.759 where: short stacking energy: -447.014 Base-Backbone interact. energy: -2.316 local terms energy: -462.955937 where: bonds (distance) C4'-P energy: -89.068 bonds (distance) P-C4' energy: -81.842 flat angles C4'-P-C4' energy: -89.881 flat angles P-C4'-P energy: -66.500 tors. eta vs tors. theta energy: -135.665 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1569.657005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.657005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.036906 (E_RNA) where: Base-Base interactions energy: -1121.956 where: short stacking energy: -453.078 Base-Backbone interact. energy: 0.024 local terms energy: -451.105414 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -89.129 flat angles C4'-P-C4' energy: -99.700 flat angles P-C4'-P energy: -58.531 tors. eta vs tors. theta energy: -129.651 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1502.068476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.068476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.863512 (E_RNA) where: Base-Base interactions energy: -1080.399 where: short stacking energy: -436.447 Base-Backbone interact. energy: 0.095 local terms energy: -422.559664 where: bonds (distance) C4'-P energy: -81.975 bonds (distance) P-C4' energy: -71.277 flat angles C4'-P-C4' energy: -86.948 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -128.343 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1469.361771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.361771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.311124 (E_RNA) where: Base-Base interactions energy: -1055.020 where: short stacking energy: -411.552 Base-Backbone interact. energy: -0.925 local terms energy: -414.365578 where: bonds (distance) C4'-P energy: -60.836 bonds (distance) P-C4' energy: -76.141 flat angles C4'-P-C4' energy: -95.821 flat angles P-C4'-P energy: -60.640 tors. eta vs tors. theta energy: -120.927 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1410.651735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.651735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.225798 (E_RNA) where: Base-Base interactions energy: -983.668 where: short stacking energy: -380.729 Base-Backbone interact. energy: -0.579 local terms energy: -427.979004 where: bonds (distance) C4'-P energy: -85.496 bonds (distance) P-C4' energy: -78.095 flat angles C4'-P-C4' energy: -87.595 flat angles P-C4'-P energy: -72.756 tors. eta vs tors. theta energy: -104.037 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1363.769239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.769239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.615130 (E_RNA) where: Base-Base interactions energy: -987.428 where: short stacking energy: -401.633 Base-Backbone interact. energy: -1.221 local terms energy: -375.966997 where: bonds (distance) C4'-P energy: -79.529 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -109.549 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1327.359680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.359680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.434483 (E_RNA) where: Base-Base interactions energy: -964.207 where: short stacking energy: -384.248 Base-Backbone interact. energy: 0.021 local terms energy: -367.249258 where: bonds (distance) C4'-P energy: -75.752 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -58.714 tors. eta vs tors. theta energy: -96.790 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1297.745589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.745589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.715183 (E_RNA) where: Base-Base interactions energy: -944.611 where: short stacking energy: -371.728 Base-Backbone interact. energy: -0.713 local terms energy: -360.391680 where: bonds (distance) C4'-P energy: -74.617 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -52.270 tors. eta vs tors. theta energy: -101.384 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1257.380415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.380415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.243543 (E_RNA) where: Base-Base interactions energy: -915.020 where: short stacking energy: -357.838 Base-Backbone interact. energy: -1.935 local terms energy: -342.288880 where: bonds (distance) C4'-P energy: -70.310 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -81.697 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -89.828 Dist. restrs. and SS energy: 1.863 (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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1194.668323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.668323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.301907 (E_RNA) where: Base-Base interactions energy: -864.452 where: short stacking energy: -338.106 Base-Backbone interact. energy: -0.528 local terms energy: -338.334055 where: bonds (distance) C4'-P energy: -71.332 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -87.918 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1580.235811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.235811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.768383 (E_RNA) where: Base-Base interactions energy: -1142.087 where: short stacking energy: -459.785 Base-Backbone interact. energy: 0.520 local terms energy: -442.201126 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -73.066 flat angles C4'-P-C4' energy: -93.760 flat angles P-C4'-P energy: -58.338 tors. eta vs tors. theta energy: -138.449 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: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1556.502945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.502945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.828959 (E_RNA) where: Base-Base interactions energy: -1119.928 where: short stacking energy: -445.815 Base-Backbone interact. energy: -0.831 local terms energy: -437.070637 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -86.284 flat angles C4'-P-C4' energy: -97.819 flat angles P-C4'-P energy: -62.675 tors. eta vs tors. theta energy: -128.315 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1478.797017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.797017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.669512 (E_RNA) where: Base-Base interactions energy: -1073.532 where: short stacking energy: -411.030 Base-Backbone interact. energy: -1.305 local terms energy: -407.832210 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -79.430 flat angles C4'-P-C4' energy: -80.060 flat angles P-C4'-P energy: -62.475 tors. eta vs tors. theta energy: -124.022 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: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1493.241631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.241631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.675033 (E_RNA) where: Base-Base interactions energy: -1053.354 where: short stacking energy: -440.425 Base-Backbone interact. energy: 0.285 local terms energy: -441.606077 where: bonds (distance) C4'-P energy: -71.760 bonds (distance) P-C4' energy: -86.069 flat angles C4'-P-C4' energy: -90.487 flat angles P-C4'-P energy: -59.583 tors. eta vs tors. theta energy: -133.707 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1371.093871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.093871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.010774 (E_RNA) where: Base-Base interactions energy: -986.664 where: short stacking energy: -396.011 Base-Backbone interact. energy: -0.767 local terms energy: -385.579692 where: bonds (distance) C4'-P energy: -66.042 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -87.807 flat angles P-C4'-P energy: -67.336 tors. eta vs tors. theta energy: -101.074 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1344.879384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.879384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.617186 (E_RNA) where: Base-Base interactions energy: -959.199 where: short stacking energy: -379.863 Base-Backbone interact. energy: -0.613 local terms energy: -388.804639 where: bonds (distance) C4'-P energy: -59.560 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -89.059 flat angles P-C4'-P energy: -58.537 tors. eta vs tors. theta energy: -111.404 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1329.386459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.386459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.451380 (E_RNA) where: Base-Base interactions energy: -972.701 where: short stacking energy: -387.208 Base-Backbone interact. energy: -1.405 local terms energy: -357.430908 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -111.273 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1272.457077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.457077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.077657 (E_RNA) where: Base-Base interactions energy: -929.393 where: short stacking energy: -376.164 Base-Backbone interact. energy: -1.428 local terms energy: -348.256734 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -73.289 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1254.934673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.934673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.608082 (E_RNA) where: Base-Base interactions energy: -898.348 where: short stacking energy: -339.892 Base-Backbone interact. energy: -1.534 local terms energy: -358.726362 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -73.832 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -95.591 Dist. restrs. and SS energy: 3.673 (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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1183.430866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.430866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.773062 (E_RNA) where: Base-Base interactions energy: -870.008 where: short stacking energy: -350.770 Base-Backbone interact. energy: 1.920 local terms energy: -327.205753 where: bonds (distance) C4'-P energy: -70.521 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -102.216 Dist. restrs. and SS energy: 11.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1573.856825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.856825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.441321 (E_RNA) where: Base-Base interactions energy: -1128.084 where: short stacking energy: -459.995 Base-Backbone interact. energy: -1.070 local terms energy: -448.286646 where: bonds (distance) C4'-P energy: -81.253 bonds (distance) P-C4' energy: -80.207 flat angles C4'-P-C4' energy: -94.235 flat angles P-C4'-P energy: -63.333 tors. eta vs tors. theta energy: -129.258 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1542.351493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.351493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.390409 (E_RNA) where: Base-Base interactions energy: -1080.448 where: short stacking energy: -425.405 Base-Backbone interact. energy: 0.500 local terms energy: -465.835381 where: bonds (distance) C4'-P energy: -81.618 bonds (distance) P-C4' energy: -88.897 flat angles C4'-P-C4' energy: -98.746 flat angles P-C4'-P energy: -69.013 tors. eta vs tors. theta energy: -127.562 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1467.555922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.555922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.867842 (E_RNA) where: Base-Base interactions energy: -1048.257 where: short stacking energy: -416.353 Base-Backbone interact. energy: -1.294 local terms energy: -425.840912 where: bonds (distance) C4'-P energy: -81.026 bonds (distance) P-C4' energy: -76.442 flat angles C4'-P-C4' energy: -98.677 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -114.067 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1450.405211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.405211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.110786 (E_RNA) where: Base-Base interactions energy: -1039.874 where: short stacking energy: -425.096 Base-Backbone interact. energy: -0.846 local terms energy: -412.390819 where: bonds (distance) C4'-P energy: -74.138 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -91.601 flat angles P-C4'-P energy: -58.862 tors. eta vs tors. theta energy: -120.829 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1367.357181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.357181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.675222 (E_RNA) where: Base-Base interactions energy: -973.306 where: short stacking energy: -393.580 Base-Backbone interact. energy: -0.870 local terms energy: -394.499022 where: bonds (distance) C4'-P energy: -82.034 bonds (distance) P-C4' energy: -72.043 flat angles C4'-P-C4' energy: -76.322 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -105.250 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1363.579671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.579671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.632184 (E_RNA) where: Base-Base interactions energy: -966.959 where: short stacking energy: -372.652 Base-Backbone interact. energy: -1.332 local terms energy: -398.341418 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -81.391 flat angles C4'-P-C4' energy: -78.033 flat angles P-C4'-P energy: -62.898 tors. eta vs tors. theta energy: -99.416 Dist. restrs. and SS energy: 3.053 (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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1328.365268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.365268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.337288 (E_RNA) where: Base-Base interactions energy: -973.867 where: short stacking energy: -394.509 Base-Backbone interact. energy: -0.168 local terms energy: -355.302452 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -82.521 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -96.239 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: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1303.023766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.023766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.847788 (E_RNA) where: Base-Base interactions energy: -957.293 where: short stacking energy: -394.467 Base-Backbone interact. energy: -2.697 local terms energy: -345.858263 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -61.285 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -106.317 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1226.194421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.194421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.113416 (E_RNA) where: Base-Base interactions energy: -884.941 where: short stacking energy: -344.045 Base-Backbone interact. energy: 5.071 local terms energy: -352.243404 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -92.927 Dist. restrs. and SS energy: 5.919 (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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1156.610963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.610963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.578133 (E_RNA) where: Base-Base interactions energy: -870.600 where: short stacking energy: -333.762 Base-Backbone interact. energy: -1.418 local terms energy: -298.560332 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -81.216 Dist. restrs. and SS energy: 13.967 (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: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1585.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.508749 (E_RNA) where: Base-Base interactions energy: -1124.324 where: short stacking energy: -461.005 Base-Backbone interact. energy: -1.008 local terms energy: -464.176849 where: bonds (distance) C4'-P energy: -79.223 bonds (distance) P-C4' energy: -85.455 flat angles C4'-P-C4' energy: -101.797 flat angles P-C4'-P energy: -62.503 tors. eta vs tors. theta energy: -135.199 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1539.046890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.046890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.032028 (E_RNA) where: Base-Base interactions energy: -1106.972 where: short stacking energy: -426.823 Base-Backbone interact. energy: -1.369 local terms energy: -435.831216 where: bonds (distance) C4'-P energy: -76.294 bonds (distance) P-C4' energy: -85.716 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -58.080 tors. eta vs tors. theta energy: -126.647 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1483.900477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.900477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.915704 (E_RNA) where: Base-Base interactions energy: -1057.453 where: short stacking energy: -435.687 Base-Backbone interact. energy: -2.166 local terms energy: -429.110536 where: bonds (distance) C4'-P energy: -79.091 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -95.857 flat angles P-C4'-P energy: -57.277 tors. eta vs tors. theta energy: -121.761 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1479.395347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.395347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.175084 (E_RNA) where: Base-Base interactions energy: -1061.366 where: short stacking energy: -424.496 Base-Backbone interact. energy: -0.139 local terms energy: -419.669638 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -78.104 flat angles C4'-P-C4' energy: -86.103 flat angles P-C4'-P energy: -58.663 tors. eta vs tors. theta energy: -128.187 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1400.728805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.728805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.091117 (E_RNA) where: Base-Base interactions energy: -988.130 where: short stacking energy: -412.363 Base-Backbone interact. energy: -1.041 local terms energy: -412.919769 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -83.706 flat angles C4'-P-C4' energy: -88.489 flat angles P-C4'-P energy: -57.608 tors. eta vs tors. theta energy: -108.289 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1376.188835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.188835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.947166 (E_RNA) where: Base-Base interactions energy: -967.312 where: short stacking energy: -391.115 Base-Backbone interact. energy: -0.928 local terms energy: -408.707768 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -83.998 flat angles C4'-P-C4' energy: -85.795 flat angles P-C4'-P energy: -61.455 tors. eta vs tors. theta energy: -112.769 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: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1290.363637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.363637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.273362 (E_RNA) where: Base-Base interactions energy: -924.982 where: short stacking energy: -366.548 Base-Backbone interact. energy: -1.393 local terms energy: -367.898479 where: bonds (distance) C4'-P energy: -64.120 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -76.430 flat angles P-C4'-P energy: -52.658 tors. eta vs tors. theta energy: -104.847 Dist. restrs. and SS energy: 3.910 (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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1286.310635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.310635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.706532 (E_RNA) where: Base-Base interactions energy: -939.203 where: short stacking energy: -373.833 Base-Backbone interact. energy: 1.424 local terms energy: -353.927614 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -113.359 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1241.096230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.096230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.428595 (E_RNA) where: Base-Base interactions energy: -926.224 where: short stacking energy: -362.035 Base-Backbone interact. energy: -0.131 local terms energy: -319.073467 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -90.238 Dist. restrs. and SS energy: 4.332 (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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1216.966509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.966509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.726019 (E_RNA) where: Base-Base interactions energy: -881.980 where: short stacking energy: -333.685 Base-Backbone interact. energy: -0.833 local terms energy: -340.913350 where: bonds (distance) C4'-P energy: -71.531 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -78.816 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1608.273934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.273934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.108763 (E_RNA) where: Base-Base interactions energy: -1167.377 where: short stacking energy: -459.221 Base-Backbone interact. energy: 1.859 local terms energy: -445.590591 where: bonds (distance) C4'-P energy: -84.920 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -88.344 flat angles P-C4'-P energy: -60.942 tors. eta vs tors. theta energy: -132.983 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1558.016577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.016577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.434337 (E_RNA) where: Base-Base interactions energy: -1111.385 where: short stacking energy: -456.053 Base-Backbone interact. energy: -0.877 local terms energy: -447.213034 where: bonds (distance) C4'-P energy: -76.604 bonds (distance) P-C4' energy: -80.473 flat angles C4'-P-C4' energy: -97.454 flat angles P-C4'-P energy: -62.342 tors. eta vs tors. theta energy: -130.339 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1508.216918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.216918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.583243 (E_RNA) where: Base-Base interactions energy: -1077.213 where: short stacking energy: -425.256 Base-Backbone interact. energy: -0.851 local terms energy: -432.519491 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -73.368 flat angles C4'-P-C4' energy: -98.635 flat angles P-C4'-P energy: -66.593 tors. eta vs tors. theta energy: -120.212 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1446.770972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.770972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.942655 (E_RNA) where: Base-Base interactions energy: -1034.146 where: short stacking energy: -415.368 Base-Backbone interact. energy: -1.210 local terms energy: -414.748828 where: bonds (distance) C4'-P energy: -80.847 bonds (distance) P-C4' energy: -67.407 flat angles C4'-P-C4' energy: -98.275 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -111.372 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1389.127078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.127078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.781266 (E_RNA) where: Base-Base interactions energy: -987.061 where: short stacking energy: -393.356 Base-Backbone interact. energy: -1.971 local terms energy: -403.349800 where: bonds (distance) C4'-P energy: -75.364 bonds (distance) P-C4' energy: -82.824 flat angles C4'-P-C4' energy: -79.755 flat angles P-C4'-P energy: -63.353 tors. eta vs tors. theta energy: -102.053 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1374.896248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.896248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.177346 (E_RNA) where: Base-Base interactions energy: -987.772 where: short stacking energy: -379.331 Base-Backbone interact. energy: -0.779 local terms energy: -387.626719 where: bonds (distance) C4'-P energy: -79.379 bonds (distance) P-C4' energy: -69.842 flat angles C4'-P-C4' energy: -74.090 flat angles P-C4'-P energy: -55.460 tors. eta vs tors. theta energy: -108.855 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1326.742101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.742101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.277130 (E_RNA) where: Base-Base interactions energy: -955.928 where: short stacking energy: -359.416 Base-Backbone interact. energy: -2.841 local terms energy: -373.923904 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -77.652 flat angles C4'-P-C4' energy: -85.511 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -100.076 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1268.302336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.302336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.040672 (E_RNA) where: Base-Base interactions energy: -904.159 where: short stacking energy: -357.549 Base-Backbone interact. energy: -2.310 local terms energy: -366.571948 where: bonds (distance) C4'-P energy: -72.530 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -78.398 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -99.396 Dist. restrs. and SS energy: 4.738 (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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1219.167616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.167616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.811862 (E_RNA) where: Base-Base interactions energy: -901.091 where: short stacking energy: -338.280 Base-Backbone interact. energy: -1.188 local terms energy: -323.469933 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1218.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.905529 (E_RNA) where: Base-Base interactions energy: -894.200 where: short stacking energy: -346.795 Base-Backbone interact. energy: 0.480 local terms energy: -328.186105 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -82.995 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -100.569 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1607.792801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.792801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.969067 (E_RNA) where: Base-Base interactions energy: -1146.707 where: short stacking energy: -465.787 Base-Backbone interact. energy: -0.601 local terms energy: -462.661115 where: bonds (distance) C4'-P energy: -78.460 bonds (distance) P-C4' energy: -88.763 flat angles C4'-P-C4' energy: -94.749 flat angles P-C4'-P energy: -65.555 tors. eta vs tors. theta energy: -135.135 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1591.175574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.175574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.708434 (E_RNA) where: Base-Base interactions energy: -1134.071 where: short stacking energy: -451.685 Base-Backbone interact. energy: -2.239 local terms energy: -458.200837 where: bonds (distance) C4'-P energy: -84.382 bonds (distance) P-C4' energy: -83.881 flat angles C4'-P-C4' energy: -98.590 flat angles P-C4'-P energy: -65.252 tors. eta vs tors. theta energy: -126.096 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1479.780550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.780550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.965913 (E_RNA) where: Base-Base interactions energy: -1056.013 where: short stacking energy: -431.044 Base-Backbone interact. energy: -1.316 local terms energy: -424.636564 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -84.200 flat angles C4'-P-C4' energy: -81.180 flat angles P-C4'-P energy: -61.613 tors. eta vs tors. theta energy: -127.415 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: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1452.819561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.819561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.348680 (E_RNA) where: Base-Base interactions energy: -1041.395 where: short stacking energy: -412.410 Base-Backbone interact. energy: 2.327 local terms energy: -416.295269 where: bonds (distance) C4'-P energy: -84.009 bonds (distance) P-C4' energy: -78.984 flat angles C4'-P-C4' energy: -87.036 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -112.276 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1390.337733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.337733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.466573 (E_RNA) where: Base-Base interactions energy: -1009.448 where: short stacking energy: -408.972 Base-Backbone interact. energy: 0.449 local terms energy: -382.466943 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -86.000 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -113.653 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: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1352.645342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.645342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.217671 (E_RNA) where: Base-Base interactions energy: -976.521 where: short stacking energy: -389.588 Base-Backbone interact. energy: -1.503 local terms energy: -381.193303 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -107.851 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1304.431962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.431962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.892777 (E_RNA) where: Base-Base interactions energy: -934.529 where: short stacking energy: -366.006 Base-Backbone interact. energy: -1.519 local terms energy: -376.772062 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -73.120 flat angles C4'-P-C4' energy: -87.648 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -97.463 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1300.484943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.484943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.748763 (E_RNA) where: Base-Base interactions energy: -942.254 where: short stacking energy: -363.210 Base-Backbone interact. energy: -0.899 local terms energy: -361.595727 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -74.891 flat angles P-C4'-P energy: -53.524 tors. eta vs tors. theta energy: -99.247 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1249.796055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.796055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.327995 (E_RNA) where: Base-Base interactions energy: -912.862 where: short stacking energy: -373.317 Base-Backbone interact. energy: -1.088 local terms energy: -343.378038 where: bonds (distance) C4'-P energy: -75.994 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -100.578 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1261.986241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.986241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.318965 (E_RNA) where: Base-Base interactions energy: -896.331 where: short stacking energy: -349.732 Base-Backbone interact. energy: -2.472 local terms energy: -367.516092 where: bonds (distance) C4'-P energy: -74.434 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -83.318 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -95.058 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1587.313531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.313531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.024035 (E_RNA) where: Base-Base interactions energy: -1137.037 where: short stacking energy: -460.637 Base-Backbone interact. energy: -0.394 local terms energy: -452.592578 where: bonds (distance) C4'-P energy: -72.008 bonds (distance) P-C4' energy: -86.753 flat angles C4'-P-C4' energy: -97.513 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -129.043 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1557.949812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.949812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.477941 (E_RNA) where: Base-Base interactions energy: -1132.966 where: short stacking energy: -434.453 Base-Backbone interact. energy: -2.519 local terms energy: -423.993247 where: bonds (distance) C4'-P energy: -69.929 bonds (distance) P-C4' energy: -69.800 flat angles C4'-P-C4' energy: -94.152 flat angles P-C4'-P energy: -60.965 tors. eta vs tors. theta energy: -129.147 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1486.254278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.254278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.815010 (E_RNA) where: Base-Base interactions energy: -1070.415 where: short stacking energy: -419.295 Base-Backbone interact. energy: -1.589 local terms energy: -416.810821 where: bonds (distance) C4'-P energy: -80.039 bonds (distance) P-C4' energy: -86.315 flat angles C4'-P-C4' energy: -85.917 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -120.178 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1463.558064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.558064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.201639 (E_RNA) where: Base-Base interactions energy: -1030.159 where: short stacking energy: -415.293 Base-Backbone interact. energy: -2.189 local terms energy: -435.854570 where: bonds (distance) C4'-P energy: -74.865 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -89.880 flat angles P-C4'-P energy: -64.755 tors. eta vs tors. theta energy: -128.191 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1383.447761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.447761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.344345 (E_RNA) where: Base-Base interactions energy: -971.214 where: short stacking energy: -381.384 Base-Backbone interact. energy: -1.060 local terms energy: -412.070549 where: bonds (distance) C4'-P energy: -71.323 bonds (distance) P-C4' energy: -85.360 flat angles C4'-P-C4' energy: -86.287 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -119.373 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1352.509763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.509763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.977439 (E_RNA) where: Base-Base interactions energy: -948.766 where: short stacking energy: -381.191 Base-Backbone interact. energy: -1.152 local terms energy: -406.060090 where: bonds (distance) C4'-P energy: -67.783 bonds (distance) P-C4' energy: -80.541 flat angles C4'-P-C4' energy: -83.995 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -117.356 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1345.359077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.359077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.710864 (E_RNA) where: Base-Base interactions energy: -972.952 where: short stacking energy: -401.916 Base-Backbone interact. energy: -0.761 local terms energy: -378.998646 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -56.163 tors. eta vs tors. theta energy: -111.952 Dist. restrs. and SS energy: 7.352 (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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1254.841300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.841300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.377353 (E_RNA) where: Base-Base interactions energy: -913.639 where: short stacking energy: -352.912 Base-Backbone interact. energy: -2.334 local terms energy: -343.404055 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -72.121 flat angles C4'-P-C4' energy: -75.511 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -91.876 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1235.727409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.727409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.385576 (E_RNA) where: Base-Base interactions energy: -882.458 where: short stacking energy: -348.434 Base-Backbone interact. energy: -0.321 local terms energy: -355.605786 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -97.175 Dist. restrs. and SS energy: 2.658 (S_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: 478 Temperature: 1.350000 Total energy: -1210.533475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.533475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.746010 (E_RNA) where: Base-Base interactions energy: -893.059 where: short stacking energy: -334.471 Base-Backbone interact. energy: -0.410 local terms energy: -321.277470 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -80.218 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -93.779 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1598.644754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.644754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.882145 (E_RNA) where: Base-Base interactions energy: -1141.148 where: short stacking energy: -457.633 Base-Backbone interact. energy: -1.940 local terms energy: -456.794458 where: bonds (distance) C4'-P energy: -81.980 bonds (distance) P-C4' energy: -85.124 flat angles C4'-P-C4' energy: -95.016 flat angles P-C4'-P energy: -61.753 tors. eta vs tors. theta energy: -132.921 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1542.953420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.953420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.175532 (E_RNA) where: Base-Base interactions energy: -1099.973 where: short stacking energy: -441.316 Base-Backbone interact. energy: -3.124 local terms energy: -444.078215 where: bonds (distance) C4'-P energy: -76.190 bonds (distance) P-C4' energy: -84.605 flat angles C4'-P-C4' energy: -97.014 flat angles P-C4'-P energy: -63.747 tors. eta vs tors. theta energy: -122.521 Dist. restrs. and SS energy: 4.222 (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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1481.464421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.464421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.018903 (E_RNA) where: Base-Base interactions energy: -1072.512 where: short stacking energy: -431.933 Base-Backbone interact. energy: 0.480 local terms energy: -409.986964 where: bonds (distance) C4'-P energy: -67.103 bonds (distance) P-C4' energy: -67.950 flat angles C4'-P-C4' energy: -95.046 flat angles P-C4'-P energy: -60.624 tors. eta vs tors. theta energy: -119.265 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: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1460.266331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.266331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.386169 (E_RNA) where: Base-Base interactions energy: -1075.723 where: short stacking energy: -415.176 Base-Backbone interact. energy: -2.653 local terms energy: -385.010023 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -79.147 flat angles C4'-P-C4' energy: -85.768 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -112.740 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1416.513566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.513566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.160748 (E_RNA) where: Base-Base interactions energy: -1013.785 where: short stacking energy: -414.779 Base-Backbone interact. energy: 1.022 local terms energy: -404.397401 where: bonds (distance) C4'-P energy: -70.135 bonds (distance) P-C4' energy: -81.472 flat angles C4'-P-C4' energy: -83.861 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -114.605 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1362.839738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.839738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.056780 (E_RNA) where: Base-Base interactions energy: -973.709 where: short stacking energy: -394.440 Base-Backbone interact. energy: 7.995 local terms energy: -401.343234 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -73.330 flat angles C4'-P-C4' energy: -77.061 flat angles P-C4'-P energy: -59.014 tors. eta vs tors. theta energy: -119.155 Dist. restrs. and SS energy: 4.217 (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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1332.969841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.518127 (E_RNA) where: Base-Base interactions energy: -978.702 where: short stacking energy: -393.143 Base-Backbone interact. energy: -1.588 local terms energy: -358.227924 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -105.435 Dist. restrs. and SS energy: 5.548 (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: 479 Temperature: 1.250000 Total energy: -1282.782224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.782224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.448337 (E_RNA) where: Base-Base interactions energy: -933.118 where: short stacking energy: -367.285 Base-Backbone interact. energy: 0.171 local terms energy: -355.346230 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -94.459 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1258.393688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.393688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.518287 (E_RNA) where: Base-Base interactions energy: -892.928 where: short stacking energy: -361.345 Base-Backbone interact. energy: -0.645 local terms energy: -374.019868 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -82.391 flat angles P-C4'-P energy: -55.431 tors. eta vs tors. theta energy: -104.412 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1205.778666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.778666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.568846 (E_RNA) where: Base-Base interactions energy: -876.614 where: short stacking energy: -349.540 Base-Backbone interact. energy: -0.926 local terms energy: -331.029129 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -93.768 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1565.205388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.205388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.740321 (E_RNA) where: Base-Base interactions energy: -1121.724 where: short stacking energy: -454.172 Base-Backbone interact. energy: -1.205 local terms energy: -444.018618 where: bonds (distance) C4'-P energy: -83.158 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -89.189 flat angles P-C4'-P energy: -68.055 tors. eta vs tors. theta energy: -129.650 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1549.830484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.830484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.839898 (E_RNA) where: Base-Base interactions energy: -1116.871 where: short stacking energy: -450.446 Base-Backbone interact. energy: -2.702 local terms energy: -433.267553 where: bonds (distance) C4'-P energy: -73.970 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -91.991 flat angles P-C4'-P energy: -62.761 tors. eta vs tors. theta energy: -127.381 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1512.573087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.573087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.392635 (E_RNA) where: Base-Base interactions energy: -1081.009 where: short stacking energy: -410.055 Base-Backbone interact. energy: -2.024 local terms energy: -430.359824 where: bonds (distance) C4'-P energy: -77.643 bonds (distance) P-C4' energy: -81.131 flat angles C4'-P-C4' energy: -92.920 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -119.178 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: 480 Temperature: 1.050000 Total energy: -1465.705267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.705267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.764605 (E_RNA) where: Base-Base interactions energy: -1062.868 where: short stacking energy: -410.234 Base-Backbone interact. energy: 0.301 local terms energy: -405.197356 where: bonds (distance) C4'-P energy: -63.290 bonds (distance) P-C4' energy: -77.615 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -56.896 tors. eta vs tors. theta energy: -120.527 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1396.053765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.053765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.086761 (E_RNA) where: Base-Base interactions energy: -990.035 where: short stacking energy: -391.035 Base-Backbone interact. energy: -2.082 local terms energy: -404.970227 where: bonds (distance) C4'-P energy: -77.880 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -90.744 flat angles P-C4'-P energy: -56.773 tors. eta vs tors. theta energy: -114.747 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1378.873464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.873464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.228779 (E_RNA) where: Base-Base interactions energy: -1000.018 where: short stacking energy: -390.125 Base-Backbone interact. energy: -0.605 local terms energy: -380.605562 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -78.486 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -112.215 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1325.233985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.233985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.086613 (E_RNA) where: Base-Base interactions energy: -945.374 where: short stacking energy: -370.784 Base-Backbone interact. energy: -0.151 local terms energy: -385.562235 where: bonds (distance) C4'-P energy: -58.390 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -87.287 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -112.957 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1288.801851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.801851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.696684 (E_RNA) where: Base-Base interactions energy: -938.099 where: short stacking energy: -366.751 Base-Backbone interact. energy: -0.084 local terms energy: -354.617691 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -79.608 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -100.655 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1246.975109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.975109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.630422 (E_RNA) where: Base-Base interactions energy: -909.697 where: short stacking energy: -349.274 Base-Backbone interact. energy: -0.917 local terms energy: -340.220339 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -66.886 flat angles C4'-P-C4' energy: -68.885 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -93.994 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1213.010624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.010624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.067810 (E_RNA) where: Base-Base interactions energy: -874.891 where: short stacking energy: -354.412 Base-Backbone interact. energy: -0.172 local terms energy: -341.004195 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -76.350 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -95.410 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1579.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.187294 (E_RNA) where: Base-Base interactions energy: -1121.366 where: short stacking energy: -442.074 Base-Backbone interact. energy: 1.380 local terms energy: -463.200836 where: bonds (distance) C4'-P energy: -84.198 bonds (distance) P-C4' energy: -82.900 flat angles C4'-P-C4' energy: -100.613 flat angles P-C4'-P energy: -70.861 tors. eta vs tors. theta energy: -124.629 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1530.702614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.702614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.765729 (E_RNA) where: Base-Base interactions energy: -1099.797 where: short stacking energy: -451.904 Base-Backbone interact. energy: -1.892 local terms energy: -432.076582 where: bonds (distance) C4'-P energy: -76.041 bonds (distance) P-C4' energy: -77.103 flat angles C4'-P-C4' energy: -87.055 flat angles P-C4'-P energy: -63.141 tors. eta vs tors. theta energy: -128.736 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1528.793285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.793285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.879797 (E_RNA) where: Base-Base interactions energy: -1093.540 where: short stacking energy: -422.831 Base-Backbone interact. energy: 0.050 local terms energy: -437.389989 where: bonds (distance) C4'-P energy: -85.284 bonds (distance) P-C4' energy: -82.449 flat angles C4'-P-C4' energy: -90.390 flat angles P-C4'-P energy: -57.665 tors. eta vs tors. theta energy: -121.602 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1406.844456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.844456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.698296 (E_RNA) where: Base-Base interactions energy: -1006.705 where: short stacking energy: -415.855 Base-Backbone interact. energy: -1.896 local terms energy: -403.197706 where: bonds (distance) C4'-P energy: -72.801 bonds (distance) P-C4' energy: -74.229 flat angles C4'-P-C4' energy: -86.500 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -119.540 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1430.191822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.191822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.658241 (E_RNA) where: Base-Base interactions energy: -1026.424 where: short stacking energy: -415.376 Base-Backbone interact. energy: -0.469 local terms energy: -407.106266 where: bonds (distance) C4'-P energy: -72.877 bonds (distance) P-C4' energy: -77.274 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -53.539 tors. eta vs tors. theta energy: -114.834 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1378.067154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.067154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.318543 (E_RNA) where: Base-Base interactions energy: -965.066 where: short stacking energy: -394.114 Base-Backbone interact. energy: -1.349 local terms energy: -418.904265 where: bonds (distance) C4'-P energy: -80.374 bonds (distance) P-C4' energy: -79.993 flat angles C4'-P-C4' energy: -83.434 flat angles P-C4'-P energy: -67.068 tors. eta vs tors. theta energy: -108.035 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1303.902729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.902729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.817388 (E_RNA) where: Base-Base interactions energy: -938.512 where: short stacking energy: -377.730 Base-Backbone interact. energy: -1.001 local terms energy: -368.304304 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -71.614 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -54.093 tors. eta vs tors. theta energy: -105.891 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1294.685562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.685562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.022070 (E_RNA) where: Base-Base interactions energy: -934.623 where: short stacking energy: -380.806 Base-Backbone interact. energy: -1.128 local terms energy: -363.271623 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -68.371 flat angles C4'-P-C4' energy: -84.018 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -107.729 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1250.566150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.566150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.468966 (E_RNA) where: Base-Base interactions energy: -895.392 where: short stacking energy: -349.955 Base-Backbone interact. energy: -0.572 local terms energy: -358.505587 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -74.695 flat angles C4'-P-C4' energy: -80.172 flat angles P-C4'-P energy: -54.979 tors. eta vs tors. theta energy: -94.271 Dist. restrs. and SS energy: 3.903 (S_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: 481 Temperature: 1.350000 Total energy: -1226.960187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.960187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.992886 (E_RNA) where: Base-Base interactions energy: -883.449 where: short stacking energy: -355.522 Base-Backbone interact. energy: 2.501 local terms energy: -352.044892 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -78.171 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -94.365 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1592.984812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.984812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.500891 (E_RNA) where: Base-Base interactions energy: -1159.633 where: short stacking energy: -459.527 Base-Backbone interact. energy: -1.842 local terms energy: -434.943750 where: bonds (distance) C4'-P energy: -81.557 bonds (distance) P-C4' energy: -77.336 flat angles C4'-P-C4' energy: -94.853 flat angles P-C4'-P energy: -59.105 tors. eta vs tors. theta energy: -122.092 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1526.698343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.698343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.520427 (E_RNA) where: Base-Base interactions energy: -1089.425 where: short stacking energy: -456.122 Base-Backbone interact. energy: -1.120 local terms energy: -437.976056 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -84.061 flat angles C4'-P-C4' energy: -89.562 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -129.972 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1525.523768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.523768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.788799 (E_RNA) where: Base-Base interactions energy: -1084.214 where: short stacking energy: -438.402 Base-Backbone interact. energy: -2.240 local terms energy: -442.334414 where: bonds (distance) C4'-P energy: -78.886 bonds (distance) P-C4' energy: -83.122 flat angles C4'-P-C4' energy: -83.618 flat angles P-C4'-P energy: -67.278 tors. eta vs tors. theta energy: -129.431 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1385.506002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.506002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.403808 (E_RNA) where: Base-Base interactions energy: -988.300 where: short stacking energy: -405.610 Base-Backbone interact. energy: -1.267 local terms energy: -399.836053 where: bonds (distance) C4'-P energy: -67.883 bonds (distance) P-C4' energy: -72.961 flat angles C4'-P-C4' energy: -88.493 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -114.337 Dist. restrs. and SS energy: 3.898 (S_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: 482 Temperature: 1.100000 Total energy: -1418.377368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.377368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.778208 (E_RNA) where: Base-Base interactions energy: -1016.901 where: short stacking energy: -407.684 Base-Backbone interact. energy: -2.080 local terms energy: -402.797437 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -92.664 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -119.311 Dist. restrs. and SS energy: 3.401 (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: 482 Temperature: 1.150000 Total energy: -1351.304243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.304243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.560211 (E_RNA) where: Base-Base interactions energy: -986.984 where: short stacking energy: -387.430 Base-Backbone interact. energy: -1.824 local terms energy: -365.751407 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -67.409 flat angles C4'-P-C4' energy: -87.255 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -104.842 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1328.930716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.930716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.355248 (E_RNA) where: Base-Base interactions energy: -956.178 where: short stacking energy: -380.436 Base-Backbone interact. energy: -0.707 local terms energy: -382.170345 where: bonds (distance) C4'-P energy: -70.338 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -81.615 flat angles P-C4'-P energy: -56.699 tors. eta vs tors. theta energy: -107.058 Dist. restrs. and SS energy: 8.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1306.499900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.499900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.995631 (E_RNA) where: Base-Base interactions energy: -960.878 where: short stacking energy: -397.256 Base-Backbone interact. energy: -0.795 local terms energy: -349.322604 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -81.884 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -108.891 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1256.746650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.746650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.158378 (E_RNA) where: Base-Base interactions energy: -919.657 where: short stacking energy: -362.859 Base-Backbone interact. energy: 0.717 local terms energy: -339.218793 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -81.778 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -97.034 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1235.776172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.776172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.231109 (E_RNA) where: Base-Base interactions energy: -904.024 where: short stacking energy: -347.697 Base-Backbone interact. energy: 0.314 local terms energy: -335.520710 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -75.661 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -96.179 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1598.231023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.231023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.263890 (E_RNA) where: Base-Base interactions energy: -1165.370 where: short stacking energy: -447.624 Base-Backbone interact. energy: -0.266 local terms energy: -435.132153 where: bonds (distance) C4'-P energy: -80.517 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -90.939 flat angles P-C4'-P energy: -62.280 tors. eta vs tors. theta energy: -128.539 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1541.393730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.393730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.742482 (E_RNA) where: Base-Base interactions energy: -1106.897 where: short stacking energy: -426.944 Base-Backbone interact. energy: -1.479 local terms energy: -436.366563 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -93.740 flat angles P-C4'-P energy: -67.063 tors. eta vs tors. theta energy: -122.218 Dist. restrs. and SS energy: 3.349 (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: 483 Temperature: 1.000000 Total energy: -1501.992926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.992926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.454385 (E_RNA) where: Base-Base interactions energy: -1068.629 where: short stacking energy: -442.541 Base-Backbone interact. energy: -0.968 local terms energy: -433.857222 where: bonds (distance) C4'-P energy: -83.433 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -95.792 flat angles P-C4'-P energy: -60.867 tors. eta vs tors. theta energy: -124.617 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1379.319438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.319438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.567242 (E_RNA) where: Base-Base interactions energy: -982.952 where: short stacking energy: -394.189 Base-Backbone interact. energy: -3.325 local terms energy: -394.290885 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -73.126 flat angles C4'-P-C4' energy: -89.854 flat angles P-C4'-P energy: -64.966 tors. eta vs tors. theta energy: -103.115 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1443.846693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.846693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.712906 (E_RNA) where: Base-Base interactions energy: -1032.536 where: short stacking energy: -409.555 Base-Backbone interact. energy: 0.084 local terms energy: -417.260865 where: bonds (distance) C4'-P energy: -73.939 bonds (distance) P-C4' energy: -84.192 flat angles C4'-P-C4' energy: -90.035 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -112.241 Dist. restrs. and SS energy: 5.866 (S_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: 483 Temperature: 1.150000 Total energy: -1377.875927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.875927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.649873 (E_RNA) where: Base-Base interactions energy: -997.147 where: short stacking energy: -400.378 Base-Backbone interact. energy: 0.689 local terms energy: -383.191127 where: bonds (distance) C4'-P energy: -76.474 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -80.470 flat angles P-C4'-P energy: -58.269 tors. eta vs tors. theta energy: -114.182 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1333.800875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.800875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.786857 (E_RNA) where: Base-Base interactions energy: -955.408 where: short stacking energy: -393.903 Base-Backbone interact. energy: -2.610 local terms energy: -384.585778 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -75.901 flat angles C4'-P-C4' energy: -83.075 flat angles P-C4'-P energy: -62.891 tors. eta vs tors. theta energy: -107.853 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1305.244104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.244104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.980427 (E_RNA) where: Base-Base interactions energy: -950.945 where: short stacking energy: -372.978 Base-Backbone interact. energy: -0.112 local terms energy: -358.680583 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -104.858 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1254.275429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.275429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.396584 (E_RNA) where: Base-Base interactions energy: -901.314 where: short stacking energy: -347.382 Base-Backbone interact. energy: 0.730 local terms energy: -354.812921 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -68.682 flat angles C4'-P-C4' energy: -83.050 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -96.966 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1225.172956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.172956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.151065 (E_RNA) where: Base-Base interactions energy: -891.475 where: short stacking energy: -345.268 Base-Backbone interact. energy: -1.203 local terms energy: -338.473494 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -76.865 flat angles C4'-P-C4' energy: -70.598 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1605.654357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.654357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.162495 (E_RNA) where: Base-Base interactions energy: -1155.313 where: short stacking energy: -460.711 Base-Backbone interact. energy: 0.823 local terms energy: -453.672294 where: bonds (distance) C4'-P energy: -85.647 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -91.315 flat angles P-C4'-P energy: -71.519 tors. eta vs tors. theta energy: -129.419 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1552.785608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.785608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.329923 (E_RNA) where: Base-Base interactions energy: -1126.910 where: short stacking energy: -425.170 Base-Backbone interact. energy: 1.052 local terms energy: -430.472332 where: bonds (distance) C4'-P energy: -86.761 bonds (distance) P-C4' energy: -73.475 flat angles C4'-P-C4' energy: -88.256 flat angles P-C4'-P energy: -57.508 tors. eta vs tors. theta energy: -124.472 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1494.811202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.811202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.276060 (E_RNA) where: Base-Base interactions energy: -1079.171 where: short stacking energy: -434.041 Base-Backbone interact. energy: -0.696 local terms energy: -416.409722 where: bonds (distance) C4'-P energy: -71.366 bonds (distance) P-C4' energy: -75.454 flat angles C4'-P-C4' energy: -94.165 flat angles P-C4'-P energy: -53.941 tors. eta vs tors. theta energy: -121.485 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1407.410226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.410226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.766543 (E_RNA) where: Base-Base interactions energy: -1027.176 where: short stacking energy: -430.096 Base-Backbone interact. energy: -1.239 local terms energy: -380.351400 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -113.315 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1426.539315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.539315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.701651 (E_RNA) where: Base-Base interactions energy: -1026.044 where: short stacking energy: -403.247 Base-Backbone interact. energy: -1.168 local terms energy: -403.489563 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -77.624 flat angles C4'-P-C4' energy: -82.727 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -113.274 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1364.838630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.838630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.383530 (E_RNA) where: Base-Base interactions energy: -983.578 where: short stacking energy: -408.791 Base-Backbone interact. energy: -0.444 local terms energy: -387.360897 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -60.245 tors. eta vs tors. theta energy: -108.415 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1368.416606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.416606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.149327 (E_RNA) where: Base-Base interactions energy: -984.832 where: short stacking energy: -411.265 Base-Backbone interact. energy: -0.407 local terms energy: -384.452381 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -81.644 flat angles C4'-P-C4' energy: -85.855 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -113.635 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1281.840291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.840291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.018427 (E_RNA) where: Base-Base interactions energy: -916.298 where: short stacking energy: -353.557 Base-Backbone interact. energy: 0.040 local terms energy: -368.760181 where: bonds (distance) C4'-P energy: -73.575 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -79.484 flat angles P-C4'-P energy: -52.972 tors. eta vs tors. theta energy: -96.938 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1262.864636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.864636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.649643 (E_RNA) where: Base-Base interactions energy: -922.522 where: short stacking energy: -363.444 Base-Backbone interact. energy: 0.258 local terms energy: -344.419750 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -80.007 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -95.703 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1211.253384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.253384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.139530 (E_RNA) where: Base-Base interactions energy: -893.363 where: short stacking energy: -348.028 Base-Backbone interact. energy: -1.189 local terms energy: -319.588140 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -77.744 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1597.074153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.074153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.268475 (E_RNA) where: Base-Base interactions energy: -1147.362 where: short stacking energy: -456.029 Base-Backbone interact. energy: -3.564 local terms energy: -448.343196 where: bonds (distance) C4'-P energy: -79.145 bonds (distance) P-C4' energy: -82.250 flat angles C4'-P-C4' energy: -91.264 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -132.846 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1530.471423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.471423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.309679 (E_RNA) where: Base-Base interactions energy: -1098.466 where: short stacking energy: -441.290 Base-Backbone interact. energy: -3.652 local terms energy: -430.602440 where: bonds (distance) C4'-P energy: -75.295 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -96.596 flat angles P-C4'-P energy: -59.813 tors. eta vs tors. theta energy: -130.000 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1479.050828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.050828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.188234 (E_RNA) where: Base-Base interactions energy: -1065.502 where: short stacking energy: -439.505 Base-Backbone interact. energy: -1.350 local terms energy: -418.336218 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -82.552 flat angles C4'-P-C4' energy: -85.224 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -127.666 Dist. restrs. and SS energy: 6.137 (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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1478.382775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.382775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.882014 (E_RNA) where: Base-Base interactions energy: -1048.761 where: short stacking energy: -423.246 Base-Backbone interact. energy: -1.131 local terms energy: -431.989826 where: bonds (distance) C4'-P energy: -74.422 bonds (distance) P-C4' energy: -90.455 flat angles C4'-P-C4' energy: -88.683 flat angles P-C4'-P energy: -59.598 tors. eta vs tors. theta energy: -118.832 Dist. restrs. and SS energy: 3.499 (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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1377.731901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.731901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.203362 (E_RNA) where: Base-Base interactions energy: -1002.067 where: short stacking energy: -398.608 Base-Backbone interact. energy: -2.647 local terms energy: -374.489228 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -76.248 flat angles C4'-P-C4' energy: -79.063 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -108.803 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1363.574228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.574228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.090651 (E_RNA) where: Base-Base interactions energy: -965.533 where: short stacking energy: -400.997 Base-Backbone interact. energy: -0.011 local terms energy: -403.546968 where: bonds (distance) C4'-P energy: -78.306 bonds (distance) P-C4' energy: -72.732 flat angles C4'-P-C4' energy: -82.326 flat angles P-C4'-P energy: -56.864 tors. eta vs tors. theta energy: -113.320 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1330.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.820581 (E_RNA) where: Base-Base interactions energy: -953.589 where: short stacking energy: -378.941 Base-Backbone interact. energy: 2.383 local terms energy: -381.615050 where: bonds (distance) C4'-P energy: -72.482 bonds (distance) P-C4' energy: -70.889 flat angles C4'-P-C4' energy: -86.265 flat angles P-C4'-P energy: -54.075 tors. eta vs tors. theta energy: -97.905 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1289.330887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.330887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.261888 (E_RNA) where: Base-Base interactions energy: -928.717 where: short stacking energy: -380.804 Base-Backbone interact. energy: -2.224 local terms energy: -363.320468 where: bonds (distance) C4'-P energy: -71.642 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -82.866 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -95.568 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1274.953987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.953987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.198543 (E_RNA) where: Base-Base interactions energy: -906.564 where: short stacking energy: -364.789 Base-Backbone interact. energy: 1.495 local terms energy: -372.129626 where: bonds (distance) C4'-P energy: -60.499 bonds (distance) P-C4' energy: -84.466 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -103.675 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1194.071532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.071532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.821047 (E_RNA) where: Base-Base interactions energy: -835.590 where: short stacking energy: -321.402 Base-Backbone interact. energy: 0.412 local terms energy: -362.642608 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -79.960 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -96.600 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1596.053666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.053666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.381532 (E_RNA) where: Base-Base interactions energy: -1162.340 where: short stacking energy: -464.456 Base-Backbone interact. energy: 0.110 local terms energy: -436.152073 where: bonds (distance) C4'-P energy: -74.285 bonds (distance) P-C4' energy: -77.901 flat angles C4'-P-C4' energy: -91.450 flat angles P-C4'-P energy: -62.144 tors. eta vs tors. theta energy: -130.373 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1528.372190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.372190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.786842 (E_RNA) where: Base-Base interactions energy: -1095.534 where: short stacking energy: -419.881 Base-Backbone interact. energy: -0.537 local terms energy: -433.937326 where: bonds (distance) C4'-P energy: -78.669 bonds (distance) P-C4' energy: -84.127 flat angles C4'-P-C4' energy: -95.189 flat angles P-C4'-P energy: -54.632 tors. eta vs tors. theta energy: -121.319 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1504.475940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.475940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.458684 (E_RNA) where: Base-Base interactions energy: -1087.214 where: short stacking energy: -421.120 Base-Backbone interact. energy: -3.791 local terms energy: -416.454439 where: bonds (distance) C4'-P energy: -72.912 bonds (distance) P-C4' energy: -76.761 flat angles C4'-P-C4' energy: -87.355 flat angles P-C4'-P energy: -57.761 tors. eta vs tors. theta energy: -121.666 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1466.678779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.678779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.242189 (E_RNA) where: Base-Base interactions energy: -1043.850 where: short stacking energy: -419.891 Base-Backbone interact. energy: -0.228 local terms energy: -426.164227 where: bonds (distance) C4'-P energy: -75.989 bonds (distance) P-C4' energy: -78.913 flat angles C4'-P-C4' energy: -93.269 flat angles P-C4'-P energy: -57.239 tors. eta vs tors. theta energy: -120.754 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1381.873768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.873768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.675860 (E_RNA) where: Base-Base interactions energy: -977.916 where: short stacking energy: -407.033 Base-Backbone interact. energy: -0.637 local terms energy: -406.123034 where: bonds (distance) C4'-P energy: -70.505 bonds (distance) P-C4' energy: -75.761 flat angles C4'-P-C4' energy: -83.964 flat angles P-C4'-P energy: -64.380 tors. eta vs tors. theta energy: -111.513 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1360.315143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.315143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.450749 (E_RNA) where: Base-Base interactions energy: -984.331 where: short stacking energy: -396.258 Base-Backbone interact. energy: -0.236 local terms energy: -376.883670 where: bonds (distance) C4'-P energy: -63.516 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -87.894 flat angles P-C4'-P energy: -55.284 tors. eta vs tors. theta energy: -102.535 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1300.222407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.222407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.211618 (E_RNA) where: Base-Base interactions energy: -944.061 where: short stacking energy: -385.031 Base-Backbone interact. energy: -0.857 local terms energy: -357.723781 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -84.589 flat angles P-C4'-P energy: -44.761 tors. eta vs tors. theta energy: -102.503 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1307.653101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.653101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.090960 (E_RNA) where: Base-Base interactions energy: -934.791 where: short stacking energy: -372.835 Base-Backbone interact. energy: -0.825 local terms energy: -376.474597 where: bonds (distance) C4'-P energy: -72.638 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -80.984 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -97.855 Dist. restrs. and SS energy: 4.438 (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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1244.966018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.277101 (E_RNA) where: Base-Base interactions energy: -896.418 where: short stacking energy: -333.568 Base-Backbone interact. energy: -1.303 local terms energy: -350.555474 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -56.548 tors. eta vs tors. theta energy: -92.455 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1207.744046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.744046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.194653 (E_RNA) where: Base-Base interactions energy: -889.483 where: short stacking energy: -347.155 Base-Backbone interact. energy: -4.649 local terms energy: -318.062535 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -78.007 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -81.768 Dist. restrs. and SS energy: 4.451 (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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1604.100681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.100681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.275474 (E_RNA) where: Base-Base interactions energy: -1149.203 where: short stacking energy: -455.112 Base-Backbone interact. energy: -1.192 local terms energy: -455.879918 where: bonds (distance) C4'-P energy: -76.569 bonds (distance) P-C4' energy: -88.551 flat angles C4'-P-C4' energy: -92.479 flat angles P-C4'-P energy: -69.444 tors. eta vs tors. theta energy: -128.837 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: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1533.261690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.261690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.216243 (E_RNA) where: Base-Base interactions energy: -1098.964 where: short stacking energy: -445.870 Base-Backbone interact. energy: -1.706 local terms energy: -437.545948 where: bonds (distance) C4'-P energy: -77.851 bonds (distance) P-C4' energy: -76.589 flat angles C4'-P-C4' energy: -97.092 flat angles P-C4'-P energy: -57.590 tors. eta vs tors. theta energy: -128.424 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1509.312626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.312626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.496288 (E_RNA) where: Base-Base interactions energy: -1107.759 where: short stacking energy: -434.183 Base-Backbone interact. energy: -2.381 local terms energy: -402.992093 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -81.940 flat angles C4'-P-C4' energy: -87.694 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -127.414 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1482.924685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.924685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.316142 (E_RNA) where: Base-Base interactions energy: -1070.611 where: short stacking energy: -414.684 Base-Backbone interact. energy: 0.899 local terms energy: -416.604082 where: bonds (distance) C4'-P energy: -75.926 bonds (distance) P-C4' energy: -71.158 flat angles C4'-P-C4' energy: -92.374 flat angles P-C4'-P energy: -56.623 tors. eta vs tors. theta energy: -120.523 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1395.835538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.835538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.080132 (E_RNA) where: Base-Base interactions energy: -997.825 where: short stacking energy: -410.275 Base-Backbone interact. energy: -1.300 local terms energy: -397.954881 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -82.942 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -112.035 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: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1339.076539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.076539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.640522 (E_RNA) where: Base-Base interactions energy: -955.336 where: short stacking energy: -381.977 Base-Backbone interact. energy: -0.666 local terms energy: -388.638808 where: bonds (distance) C4'-P energy: -74.327 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: -102.937 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1305.347706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.347706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.984330 (E_RNA) where: Base-Base interactions energy: -919.697 where: short stacking energy: -375.796 Base-Backbone interact. energy: -1.087 local terms energy: -390.200416 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -80.889 flat angles C4'-P-C4' energy: -82.539 flat angles P-C4'-P energy: -56.010 tors. eta vs tors. theta energy: -106.027 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1282.098843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.098843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.708891 (E_RNA) where: Base-Base interactions energy: -936.473 where: short stacking energy: -362.636 Base-Backbone interact. energy: 2.806 local terms energy: -356.042526 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -58.329 tors. eta vs tors. theta energy: -99.750 Dist. restrs. and SS energy: 7.610 (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: 487 Temperature: 1.300000 Total energy: -1308.560093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.560093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.172315 (E_RNA) where: Base-Base interactions energy: -922.731 where: short stacking energy: -376.568 Base-Backbone interact. energy: 0.175 local terms energy: -387.616678 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -84.635 flat angles P-C4'-P energy: -65.549 tors. eta vs tors. theta energy: -99.764 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: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1233.868343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.868343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.443411 (E_RNA) where: Base-Base interactions energy: -886.893 where: short stacking energy: -342.661 Base-Backbone interact. energy: 1.194 local terms energy: -348.744675 where: bonds (distance) C4'-P energy: -64.841 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -75.417 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -95.319 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: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1595.276998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.276998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.851740 (E_RNA) where: Base-Base interactions energy: -1135.672 where: short stacking energy: -459.018 Base-Backbone interact. energy: -1.084 local terms energy: -461.095501 where: bonds (distance) C4'-P energy: -83.059 bonds (distance) P-C4' energy: -85.416 flat angles C4'-P-C4' energy: -89.802 flat angles P-C4'-P energy: -65.213 tors. eta vs tors. theta energy: -137.605 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1534.664289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.664289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.394221 (E_RNA) where: Base-Base interactions energy: -1108.291 where: short stacking energy: -441.279 Base-Backbone interact. energy: -0.181 local terms energy: -432.922068 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -83.622 flat angles C4'-P-C4' energy: -94.164 flat angles P-C4'-P energy: -61.353 tors. eta vs tors. theta energy: -118.841 Dist. restrs. and SS energy: 6.730 (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: 488 Temperature: 1.000000 Total energy: -1498.318123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.318123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.544150 (E_RNA) where: Base-Base interactions energy: -1084.614 where: short stacking energy: -420.151 Base-Backbone interact. energy: -1.808 local terms energy: -414.950173 where: bonds (distance) C4'-P energy: -79.929 bonds (distance) P-C4' energy: -75.063 flat angles C4'-P-C4' energy: -88.155 flat angles P-C4'-P energy: -57.910 tors. eta vs tors. theta energy: -113.893 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1481.415749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.415749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.063615 (E_RNA) where: Base-Base interactions energy: -1070.340 where: short stacking energy: -441.818 Base-Backbone interact. energy: -0.263 local terms energy: -419.460566 where: bonds (distance) C4'-P energy: -81.486 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -90.637 flat angles P-C4'-P energy: -53.178 tors. eta vs tors. theta energy: -125.905 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1394.512238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.512238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.784594 (E_RNA) where: Base-Base interactions energy: -997.564 where: short stacking energy: -407.916 Base-Backbone interact. energy: -0.518 local terms energy: -397.702637 where: bonds (distance) C4'-P energy: -76.639 bonds (distance) P-C4' energy: -77.063 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -56.701 tors. eta vs tors. theta energy: -112.287 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1354.699775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.699775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.820503 (E_RNA) where: Base-Base interactions energy: -956.397 where: short stacking energy: -391.724 Base-Backbone interact. energy: -2.473 local terms energy: -401.951206 where: bonds (distance) C4'-P energy: -76.478 bonds (distance) P-C4' energy: -76.177 flat angles C4'-P-C4' energy: -82.659 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -111.429 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1302.559889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.559889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.667989 (E_RNA) where: Base-Base interactions energy: -929.924 where: short stacking energy: -354.868 Base-Backbone interact. energy: 3.097 local terms energy: -382.840340 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -74.266 flat angles C4'-P-C4' energy: -86.005 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -101.843 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1295.753100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.753100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.786554 (E_RNA) where: Base-Base interactions energy: -920.195 where: short stacking energy: -370.645 Base-Backbone interact. energy: -0.614 local terms energy: -379.977633 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -70.754 flat angles C4'-P-C4' energy: -81.762 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -102.001 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1240.996662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.996662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.611289 (E_RNA) where: Base-Base interactions energy: -907.683 where: short stacking energy: -350.873 Base-Backbone interact. energy: -0.378 local terms energy: -337.550433 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -79.318 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -94.784 Dist. restrs. and SS energy: 4.615 (S_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: 488 Temperature: 1.350000 Total energy: -1206.929778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.929778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.498128 (E_RNA) where: Base-Base interactions energy: -867.159 where: short stacking energy: -343.590 Base-Backbone interact. energy: -1.057 local terms energy: -343.282531 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -76.699 flat angles C4'-P-C4' energy: -73.379 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -90.668 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1580.759688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.759688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.560152 (E_RNA) where: Base-Base interactions energy: -1129.119 where: short stacking energy: -465.398 Base-Backbone interact. energy: -2.231 local terms energy: -452.209672 where: bonds (distance) C4'-P energy: -74.207 bonds (distance) P-C4' energy: -83.956 flat angles C4'-P-C4' energy: -94.020 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -133.519 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1524.087135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.087135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.489090 (E_RNA) where: Base-Base interactions energy: -1091.000 where: short stacking energy: -435.153 Base-Backbone interact. energy: -3.025 local terms energy: -437.464299 where: bonds (distance) C4'-P energy: -83.212 bonds (distance) P-C4' energy: -78.988 flat angles C4'-P-C4' energy: -97.136 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -117.813 Dist. restrs. and SS energy: 7.402 (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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1498.346349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.346349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.528857 (E_RNA) where: Base-Base interactions energy: -1079.591 where: short stacking energy: -444.710 Base-Backbone interact. energy: -1.525 local terms energy: -424.389179 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -80.494 flat angles C4'-P-C4' energy: -93.443 flat angles P-C4'-P energy: -57.797 tors. eta vs tors. theta energy: -126.433 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1482.794381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.794381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.834165 (E_RNA) where: Base-Base interactions energy: -1068.584 where: short stacking energy: -418.951 Base-Backbone interact. energy: -1.131 local terms energy: -418.119118 where: bonds (distance) C4'-P energy: -74.995 bonds (distance) P-C4' energy: -81.759 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -61.507 tors. eta vs tors. theta energy: -113.689 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1367.413123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.413123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.390072 (E_RNA) where: Base-Base interactions energy: -969.956 where: short stacking energy: -392.302 Base-Backbone interact. energy: -3.776 local terms energy: -395.658747 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -80.098 flat angles C4'-P-C4' energy: -83.715 flat angles P-C4'-P energy: -60.067 tors. eta vs tors. theta energy: -104.837 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1325.620882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.620882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.380093 (E_RNA) where: Base-Base interactions energy: -956.421 where: short stacking energy: -383.904 Base-Backbone interact. energy: -0.897 local terms energy: -371.062106 where: bonds (distance) C4'-P energy: -68.121 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -100.874 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1313.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.669385 (E_RNA) where: Base-Base interactions energy: -935.542 where: short stacking energy: -377.599 Base-Backbone interact. energy: -2.033 local terms energy: -380.094639 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -72.686 flat angles C4'-P-C4' energy: -78.858 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -105.938 Dist. restrs. and SS energy: 3.795 (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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1325.546969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.546969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.295912 (E_RNA) where: Base-Base interactions energy: -964.894 where: short stacking energy: -370.940 Base-Backbone interact. energy: -1.461 local terms energy: -362.940476 where: bonds (distance) C4'-P energy: -67.988 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -83.813 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -98.472 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1251.940415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.940415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.027666 (E_RNA) where: Base-Base interactions energy: -889.952 where: short stacking energy: -357.435 Base-Backbone interact. energy: -1.884 local terms energy: -363.191230 where: bonds (distance) C4'-P energy: -74.204 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -101.536 Dist. restrs. and SS energy: 3.087 (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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1226.851110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.851110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.244479 (E_RNA) where: Base-Base interactions energy: -875.755 where: short stacking energy: -339.126 Base-Backbone interact. energy: -2.885 local terms energy: -351.604582 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -68.723 flat angles C4'-P-C4' energy: -90.103 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -94.968 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1559.250191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.250191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.056792 (E_RNA) where: Base-Base interactions energy: -1129.892 where: short stacking energy: -451.812 Base-Backbone interact. energy: -1.613 local terms energy: -433.551182 where: bonds (distance) C4'-P energy: -84.141 bonds (distance) P-C4' energy: -77.211 flat angles C4'-P-C4' energy: -91.989 flat angles P-C4'-P energy: -62.890 tors. eta vs tors. theta energy: -117.320 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1556.938558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.938558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.876352 (E_RNA) where: Base-Base interactions energy: -1131.393 where: short stacking energy: -458.270 Base-Backbone interact. energy: -0.318 local terms energy: -428.165475 where: bonds (distance) C4'-P energy: -75.496 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -92.268 flat angles P-C4'-P energy: -57.448 tors. eta vs tors. theta energy: -129.029 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1512.454422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.454422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.211619 (E_RNA) where: Base-Base interactions energy: -1085.057 where: short stacking energy: -430.609 Base-Backbone interact. energy: -1.898 local terms energy: -432.257196 where: bonds (distance) C4'-P energy: -84.427 bonds (distance) P-C4' energy: -70.466 flat angles C4'-P-C4' energy: -91.697 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -129.611 Dist. restrs. and SS energy: 6.757 (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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1470.078573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.078573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.939994 (E_RNA) where: Base-Base interactions energy: -1068.112 where: short stacking energy: -425.238 Base-Backbone interact. energy: 0.626 local terms energy: -406.454324 where: bonds (distance) C4'-P energy: -76.126 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -81.787 flat angles P-C4'-P energy: -59.206 tors. eta vs tors. theta energy: -122.003 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1374.561223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.561223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.151803 (E_RNA) where: Base-Base interactions energy: -989.616 where: short stacking energy: -420.724 Base-Backbone interact. energy: -0.493 local terms energy: -387.042341 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -76.604 flat angles C4'-P-C4' energy: -87.688 flat angles P-C4'-P energy: -55.802 tors. eta vs tors. theta energy: -113.343 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1340.229490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.229490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.426287 (E_RNA) where: Base-Base interactions energy: -949.116 where: short stacking energy: -384.396 Base-Backbone interact. energy: -2.120 local terms energy: -390.190843 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -76.006 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -111.528 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1321.566606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.566606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.901884 (E_RNA) where: Base-Base interactions energy: -943.520 where: short stacking energy: -378.517 Base-Backbone interact. energy: 0.639 local terms energy: -383.020374 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -71.076 flat angles C4'-P-C4' energy: -79.847 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -108.062 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1287.005667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.005667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.925268 (E_RNA) where: Base-Base interactions energy: -915.711 where: short stacking energy: -362.838 Base-Backbone interact. energy: -2.746 local terms energy: -374.467957 where: bonds (distance) C4'-P energy: -68.411 bonds (distance) P-C4' energy: -69.146 flat angles C4'-P-C4' energy: -83.149 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -104.070 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: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1254.531424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.531424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.111494 (E_RNA) where: Base-Base interactions energy: -921.144 where: short stacking energy: -362.657 Base-Backbone interact. energy: -1.759 local terms energy: -332.208955 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -88.790 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1215.261137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.261137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.812351 (E_RNA) where: Base-Base interactions energy: -861.677 where: short stacking energy: -333.753 Base-Backbone interact. energy: -1.236 local terms energy: -354.899165 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -80.963 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -89.618 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: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1577.376260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.376260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.085366 (E_RNA) where: Base-Base interactions energy: -1127.293 where: short stacking energy: -464.264 Base-Backbone interact. energy: -1.698 local terms energy: -451.094101 where: bonds (distance) C4'-P energy: -81.328 bonds (distance) P-C4' energy: -76.525 flat angles C4'-P-C4' energy: -94.288 flat angles P-C4'-P energy: -66.243 tors. eta vs tors. theta energy: -132.710 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: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1550.432713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.432713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.020608 (E_RNA) where: Base-Base interactions energy: -1126.637 where: short stacking energy: -460.381 Base-Backbone interact. energy: -0.558 local terms energy: -427.825675 where: bonds (distance) C4'-P energy: -72.434 bonds (distance) P-C4' energy: -72.316 flat angles C4'-P-C4' energy: -97.241 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -131.997 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1500.974004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.974004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.209028 (E_RNA) where: Base-Base interactions energy: -1076.964 where: short stacking energy: -430.370 Base-Backbone interact. energy: 1.384 local terms energy: -426.629503 where: bonds (distance) C4'-P energy: -79.288 bonds (distance) P-C4' energy: -72.108 flat angles C4'-P-C4' energy: -99.069 flat angles P-C4'-P energy: -53.601 tors. eta vs tors. theta energy: -122.563 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1463.802856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.802856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.385076 (E_RNA) where: Base-Base interactions energy: -1058.874 where: short stacking energy: -421.484 Base-Backbone interact. energy: -0.444 local terms energy: -406.067030 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -83.003 flat angles C4'-P-C4' energy: -88.920 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -116.712 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1385.257228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.257228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.875378 (E_RNA) where: Base-Base interactions energy: -992.738 where: short stacking energy: -397.686 Base-Backbone interact. energy: -0.093 local terms energy: -399.044855 where: bonds (distance) C4'-P energy: -75.899 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -94.009 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -114.195 Dist. restrs. and SS energy: 6.618 (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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1401.937388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.937388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.854922 (E_RNA) where: Base-Base interactions energy: -1014.209 where: short stacking energy: -411.368 Base-Backbone interact. energy: -0.134 local terms energy: -395.512612 where: bonds (distance) C4'-P energy: -75.915 bonds (distance) P-C4' energy: -71.996 flat angles C4'-P-C4' energy: -82.852 flat angles P-C4'-P energy: -51.500 tors. eta vs tors. theta energy: -113.250 Dist. restrs. and SS energy: 7.918 (S_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: 491 Temperature: 1.200000 Total energy: -1296.533706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.533706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.517673 (E_RNA) where: Base-Base interactions energy: -927.615 where: short stacking energy: -371.567 Base-Backbone interact. energy: -1.402 local terms energy: -369.500957 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -85.607 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -96.598 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1247.827431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.827431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.296707 (E_RNA) where: Base-Base interactions energy: -901.604 where: short stacking energy: -349.876 Base-Backbone interact. energy: 0.239 local terms energy: -347.931515 where: bonds (distance) C4'-P energy: -72.363 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -102.030 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1264.680112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.680112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.156453 (E_RNA) where: Base-Base interactions energy: -919.602 where: short stacking energy: -356.243 Base-Backbone interact. energy: -1.158 local terms energy: -347.396557 where: bonds (distance) C4'-P energy: -59.623 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -70.436 flat angles P-C4'-P energy: -59.026 tors. eta vs tors. theta energy: -95.823 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1173.362201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.362201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.598956 (E_RNA) where: Base-Base interactions energy: -846.359 where: short stacking energy: -328.028 Base-Backbone interact. energy: -1.697 local terms energy: -333.542950 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -69.239 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -96.961 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1567.470492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.470492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.126806 (E_RNA) where: Base-Base interactions energy: -1122.822 where: short stacking energy: -445.083 Base-Backbone interact. energy: -0.779 local terms energy: -447.525271 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -83.465 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -69.703 tors. eta vs tors. theta energy: -128.713 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1519.411753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.411753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.211908 (E_RNA) where: Base-Base interactions energy: -1092.944 where: short stacking energy: -447.913 Base-Backbone interact. energy: -1.814 local terms energy: -428.454484 where: bonds (distance) C4'-P energy: -75.512 bonds (distance) P-C4' energy: -68.432 flat angles C4'-P-C4' energy: -100.548 flat angles P-C4'-P energy: -61.254 tors. eta vs tors. theta energy: -122.708 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1531.699089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.699089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.876990 (E_RNA) where: Base-Base interactions energy: -1117.184 where: short stacking energy: -446.393 Base-Backbone interact. energy: -1.994 local terms energy: -413.699097 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -80.912 flat angles C4'-P-C4' energy: -86.399 flat angles P-C4'-P energy: -58.528 tors. eta vs tors. theta energy: -126.764 Dist. restrs. and SS energy: 1.178 (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: 492 Temperature: 1.050000 Total energy: -1516.467307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.467307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.462807 (E_RNA) where: Base-Base interactions energy: -1091.887 where: short stacking energy: -439.089 Base-Backbone interact. energy: 0.181 local terms energy: -426.757050 where: bonds (distance) C4'-P energy: -72.980 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -91.765 flat angles P-C4'-P energy: -69.942 tors. eta vs tors. theta energy: -124.554 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1404.316278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.316278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.160616 (E_RNA) where: Base-Base interactions energy: -1005.067 where: short stacking energy: -399.172 Base-Backbone interact. energy: 1.798 local terms energy: -404.892173 where: bonds (distance) C4'-P energy: -78.023 bonds (distance) P-C4' energy: -67.621 flat angles C4'-P-C4' energy: -93.030 flat angles P-C4'-P energy: -57.331 tors. eta vs tors. theta energy: -108.888 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1349.149041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.149041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.004546 (E_RNA) where: Base-Base interactions energy: -955.856 where: short stacking energy: -384.161 Base-Backbone interact. energy: -0.788 local terms energy: -396.360720 where: bonds (distance) C4'-P energy: -75.164 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -86.261 flat angles P-C4'-P energy: -56.576 tors. eta vs tors. theta energy: -110.624 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1334.724552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.724552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.362824 (E_RNA) where: Base-Base interactions energy: -942.021 where: short stacking energy: -382.845 Base-Backbone interact. energy: 0.131 local terms energy: -398.472732 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -94.938 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -113.252 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1239.368003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.368003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.810282 (E_RNA) where: Base-Base interactions energy: -917.282 where: short stacking energy: -359.552 Base-Backbone interact. energy: 0.560 local terms energy: -334.795804 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -69.193 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: 11.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1293.275356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.275356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.367368 (E_RNA) where: Base-Base interactions energy: -964.012 where: short stacking energy: -396.889 Base-Backbone interact. energy: -0.190 local terms energy: -332.164665 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -54.144 tors. eta vs tors. theta energy: -100.897 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1198.774075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.774075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.290468 (E_RNA) where: Base-Base interactions energy: -858.341 where: short stacking energy: -328.394 Base-Backbone interact. energy: 1.016 local terms energy: -344.524385 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -83.483 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -91.111 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1580.301493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.301493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.755386 (E_RNA) where: Base-Base interactions energy: -1136.995 where: short stacking energy: -447.035 Base-Backbone interact. energy: -1.088 local terms energy: -444.673032 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -72.519 flat angles C4'-P-C4' energy: -96.775 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -130.183 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1539.962511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.962511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.800881 (E_RNA) where: Base-Base interactions energy: -1123.738 where: short stacking energy: -462.957 Base-Backbone interact. energy: 1.052 local terms energy: -418.114832 where: bonds (distance) C4'-P energy: -71.770 bonds (distance) P-C4' energy: -71.165 flat angles C4'-P-C4' energy: -97.897 flat angles P-C4'-P energy: -59.845 tors. eta vs tors. theta energy: -117.438 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: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1494.879027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.879027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.080900 (E_RNA) where: Base-Base interactions energy: -1075.131 where: short stacking energy: -443.246 Base-Backbone interact. energy: -1.218 local terms energy: -424.034676 where: bonds (distance) C4'-P energy: -79.053 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -96.348 flat angles P-C4'-P energy: -57.786 tors. eta vs tors. theta energy: -123.364 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1475.268395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.268395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.806200 (E_RNA) where: Base-Base interactions energy: -1075.758 where: short stacking energy: -429.347 Base-Backbone interact. energy: -1.012 local terms energy: -402.035516 where: bonds (distance) C4'-P energy: -72.911 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -92.897 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -120.271 Dist. restrs. and SS energy: 3.538 (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: 493 Temperature: 1.100000 Total energy: -1419.269215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.269215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.961162 (E_RNA) where: Base-Base interactions energy: -1010.284 where: short stacking energy: -393.193 Base-Backbone interact. energy: 0.163 local terms energy: -413.840407 where: bonds (distance) C4'-P energy: -83.709 bonds (distance) P-C4' energy: -79.901 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -116.762 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1338.468151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.468151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.024053 (E_RNA) where: Base-Base interactions energy: -948.277 where: short stacking energy: -399.032 Base-Backbone interact. energy: 0.802 local terms energy: -394.548819 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -94.709 flat angles P-C4'-P energy: -55.836 tors. eta vs tors. theta energy: -115.229 Dist. restrs. and SS energy: 3.556 (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: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1327.449264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.449264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.719417 (E_RNA) where: Base-Base interactions energy: -955.795 where: short stacking energy: -383.378 Base-Backbone interact. energy: -0.881 local terms energy: -375.043214 where: bonds (distance) C4'-P energy: -66.089 bonds (distance) P-C4' energy: -68.782 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -62.027 tors. eta vs tors. theta energy: -101.695 Dist. restrs. and SS energy: 4.270 (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: 493 Temperature: 1.250000 Total energy: -1317.718417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.718417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.184773 (E_RNA) where: Base-Base interactions energy: -925.352 where: short stacking energy: -355.584 Base-Backbone interact. energy: -0.597 local terms energy: -393.236055 where: bonds (distance) C4'-P energy: -81.062 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -93.492 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -104.248 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1256.041743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.041743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.322724 (E_RNA) where: Base-Base interactions energy: -899.559 where: short stacking energy: -360.176 Base-Backbone interact. energy: 3.609 local terms energy: -367.372134 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -74.368 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -52.605 tors. eta vs tors. theta energy: -99.489 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1215.554963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.554963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.878358 (E_RNA) where: Base-Base interactions energy: -878.368 where: short stacking energy: -328.255 Base-Backbone interact. energy: -0.972 local terms energy: -337.537998 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -69.960 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -98.218 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: 494 Temperature: 0.900000 Total energy: -1590.187832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.187832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.142958 (E_RNA) where: Base-Base interactions energy: -1145.994 where: short stacking energy: -457.333 Base-Backbone interact. energy: -1.400 local terms energy: -446.748972 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -84.221 flat angles C4'-P-C4' energy: -93.445 flat angles P-C4'-P energy: -64.442 tors. eta vs tors. theta energy: -128.226 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1562.510018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.510018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.299178 (E_RNA) where: Base-Base interactions energy: -1130.843 where: short stacking energy: -449.026 Base-Backbone interact. energy: -2.319 local terms energy: -430.432699 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -78.047 flat angles C4'-P-C4' energy: -101.703 flat angles P-C4'-P energy: -64.814 tors. eta vs tors. theta energy: -115.498 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1529.715845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.715845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.607688 (E_RNA) where: Base-Base interactions energy: -1077.400 where: short stacking energy: -447.968 Base-Backbone interact. energy: 0.040 local terms energy: -455.247219 where: bonds (distance) C4'-P energy: -82.279 bonds (distance) P-C4' energy: -86.834 flat angles C4'-P-C4' energy: -95.380 flat angles P-C4'-P energy: -58.935 tors. eta vs tors. theta energy: -131.819 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1479.786781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.786781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.244943 (E_RNA) where: Base-Base interactions energy: -1063.479 where: short stacking energy: -420.117 Base-Backbone interact. energy: -0.432 local terms energy: -420.334568 where: bonds (distance) C4'-P energy: -77.395 bonds (distance) P-C4' energy: -75.959 flat angles C4'-P-C4' energy: -89.344 flat angles P-C4'-P energy: -57.701 tors. eta vs tors. theta energy: -119.936 Dist. restrs. and SS energy: 4.458 (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: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1419.146246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.146246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.959218 (E_RNA) where: Base-Base interactions energy: -1032.409 where: short stacking energy: -412.717 Base-Backbone interact. energy: -1.083 local terms energy: -390.466644 where: bonds (distance) C4'-P energy: -64.894 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -90.066 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -110.041 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1327.311351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.311351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.894951 (E_RNA) where: Base-Base interactions energy: -956.985 where: short stacking energy: -384.083 Base-Backbone interact. energy: -0.437 local terms energy: -376.472799 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -71.892 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -106.721 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1319.194652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.194652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.819998 (E_RNA) where: Base-Base interactions energy: -970.698 where: short stacking energy: -381.984 Base-Backbone interact. energy: -0.661 local terms energy: -349.460773 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -74.092 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -102.075 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1329.601486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.601486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.954300 (E_RNA) where: Base-Base interactions energy: -954.462 where: short stacking energy: -376.766 Base-Backbone interact. energy: -0.284 local terms energy: -381.207837 where: bonds (distance) C4'-P energy: -67.983 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -79.305 flat angles P-C4'-P energy: -58.769 tors. eta vs tors. theta energy: -107.833 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1255.329857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.329857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.713442 (E_RNA) where: Base-Base interactions energy: -921.282 where: short stacking energy: -347.094 Base-Backbone interact. energy: 1.428 local terms energy: -337.859556 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -67.865 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -97.298 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: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1211.438293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.438293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.142160 (E_RNA) where: Base-Base interactions energy: -865.213 where: short stacking energy: -331.626 Base-Backbone interact. energy: 0.013 local terms energy: -353.942025 where: bonds (distance) C4'-P energy: -74.323 bonds (distance) P-C4' energy: -76.357 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -89.481 Dist. restrs. and SS energy: 7.704 (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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1580.455250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.455250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.342246 (E_RNA) where: Base-Base interactions energy: -1134.517 where: short stacking energy: -447.202 Base-Backbone interact. energy: -1.862 local terms energy: -446.962484 where: bonds (distance) C4'-P energy: -78.523 bonds (distance) P-C4' energy: -82.352 flat angles C4'-P-C4' energy: -93.875 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -129.793 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1567.981542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.981542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.194350 (E_RNA) where: Base-Base interactions energy: -1148.701 where: short stacking energy: -453.993 Base-Backbone interact. energy: -0.219 local terms energy: -421.274601 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -72.304 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -68.585 tors. eta vs tors. theta energy: -126.218 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: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1517.727529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.727529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.163332 (E_RNA) where: Base-Base interactions energy: -1084.219 where: short stacking energy: -448.203 Base-Backbone interact. energy: -0.944 local terms energy: -435.999883 where: bonds (distance) C4'-P energy: -73.006 bonds (distance) P-C4' energy: -86.108 flat angles C4'-P-C4' energy: -89.316 flat angles P-C4'-P energy: -61.446 tors. eta vs tors. theta energy: -126.124 Dist. restrs. and SS energy: 3.436 (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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1436.641956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.641956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.646739 (E_RNA) where: Base-Base interactions energy: -1034.521 where: short stacking energy: -415.025 Base-Backbone interact. energy: 0.376 local terms energy: -404.502309 where: bonds (distance) C4'-P energy: -71.198 bonds (distance) P-C4' energy: -75.327 flat angles C4'-P-C4' energy: -87.466 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -111.372 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1452.059505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.059505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.115599 (E_RNA) where: Base-Base interactions energy: -1050.182 where: short stacking energy: -437.339 Base-Backbone interact. energy: -0.703 local terms energy: -409.230395 where: bonds (distance) C4'-P energy: -76.546 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -86.626 flat angles P-C4'-P energy: -64.772 tors. eta vs tors. theta energy: -119.937 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1332.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.128011 (E_RNA) where: Base-Base interactions energy: -944.516 where: short stacking energy: -369.653 Base-Backbone interact. energy: -1.630 local terms energy: -387.982012 where: bonds (distance) C4'-P energy: -81.035 bonds (distance) P-C4' energy: -72.914 flat angles C4'-P-C4' energy: -79.371 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -105.359 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1312.715177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.715177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.091143 (E_RNA) where: Base-Base interactions energy: -934.648 where: short stacking energy: -393.294 Base-Backbone interact. energy: -1.073 local terms energy: -379.370129 where: bonds (distance) C4'-P energy: -69.291 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -84.489 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -108.504 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1276.146275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.146275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.554212 (E_RNA) where: Base-Base interactions energy: -931.447 where: short stacking energy: -369.838 Base-Backbone interact. energy: -0.354 local terms energy: -345.752800 where: bonds (distance) C4'-P energy: -65.188 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -94.939 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1293.758298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.758298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.451789 (E_RNA) where: Base-Base interactions energy: -919.073 where: short stacking energy: -360.088 Base-Backbone interact. energy: 1.098 local terms energy: -381.476712 where: bonds (distance) C4'-P energy: -69.956 bonds (distance) P-C4' energy: -77.751 flat angles C4'-P-C4' energy: -74.269 flat angles P-C4'-P energy: -63.098 tors. eta vs tors. theta energy: -96.402 Dist. restrs. and SS energy: 5.693 (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: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1211.683420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.683420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.448318 (E_RNA) where: Base-Base interactions energy: -889.453 where: short stacking energy: -345.696 Base-Backbone interact. energy: 0.421 local terms energy: -332.417151 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -70.967 flat angles C4'-P-C4' energy: -66.985 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: 9.765 (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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1600.761572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.761572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.088271 (E_RNA) where: Base-Base interactions energy: -1153.405 where: short stacking energy: -467.822 Base-Backbone interact. energy: 0.134 local terms energy: -450.817819 where: bonds (distance) C4'-P energy: -87.932 bonds (distance) P-C4' energy: -82.478 flat angles C4'-P-C4' energy: -94.716 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -127.827 Dist. restrs. and SS energy: 3.327 (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: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1562.446399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.446399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.317895 (E_RNA) where: Base-Base interactions energy: -1126.049 where: short stacking energy: -432.115 Base-Backbone interact. energy: 1.385 local terms energy: -441.338756 where: bonds (distance) C4'-P energy: -71.645 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -99.295 flat angles P-C4'-P energy: -64.856 tors. eta vs tors. theta energy: -132.152 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1493.889113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.889113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.435055 (E_RNA) where: Base-Base interactions energy: -1054.803 where: short stacking energy: -428.691 Base-Backbone interact. energy: -0.193 local terms energy: -443.438844 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -76.124 flat angles C4'-P-C4' energy: -97.324 flat angles P-C4'-P energy: -64.152 tors. eta vs tors. theta energy: -123.811 Dist. restrs. and SS energy: 4.546 (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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1423.801891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.801891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.746967 (E_RNA) where: Base-Base interactions energy: -1011.057 where: short stacking energy: -413.793 Base-Backbone interact. energy: -1.214 local terms energy: -414.475314 where: bonds (distance) C4'-P energy: -74.356 bonds (distance) P-C4' energy: -70.187 flat angles C4'-P-C4' energy: -93.468 flat angles P-C4'-P energy: -61.678 tors. eta vs tors. theta energy: -114.786 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1379.363450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.363450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.834817 (E_RNA) where: Base-Base interactions energy: -986.034 where: short stacking energy: -384.739 Base-Backbone interact. energy: -1.735 local terms energy: -392.065843 where: bonds (distance) C4'-P energy: -79.529 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -88.306 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -108.176 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: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1445.137974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.137974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.394124 (E_RNA) where: Base-Base interactions energy: -1023.966 where: short stacking energy: -410.593 Base-Backbone interact. energy: -0.607 local terms energy: -424.821017 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -84.575 flat angles C4'-P-C4' energy: -83.945 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -132.917 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1313.135212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.135212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.118120 (E_RNA) where: Base-Base interactions energy: -960.273 where: short stacking energy: -392.792 Base-Backbone interact. energy: 0.969 local terms energy: -357.814515 where: bonds (distance) C4'-P energy: -68.951 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -76.447 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -104.078 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1297.395841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.395841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.422362 (E_RNA) where: Base-Base interactions energy: -919.732 where: short stacking energy: -368.359 Base-Backbone interact. energy: -0.957 local terms energy: -378.732908 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -84.374 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -101.199 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: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1261.696765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.696765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.092491 (E_RNA) where: Base-Base interactions energy: -917.605 where: short stacking energy: -354.284 Base-Backbone interact. energy: 6.640 local terms energy: -355.127117 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -81.442 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -61.357 tors. eta vs tors. theta energy: -95.825 Dist. restrs. and SS energy: 4.396 (S_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: 496 Temperature: 1.350000 Total energy: -1219.669174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.669174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.782521 (E_RNA) where: Base-Base interactions energy: -875.378 where: short stacking energy: -345.150 Base-Backbone interact. energy: 2.913 local terms energy: -355.317628 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -70.049 flat angles C4'-P-C4' energy: -76.332 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -103.893 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1588.093123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.093123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.659708 (E_RNA) where: Base-Base interactions energy: -1155.258 where: short stacking energy: -455.987 Base-Backbone interact. energy: -0.827 local terms energy: -438.574777 where: bonds (distance) C4'-P energy: -83.469 bonds (distance) P-C4' energy: -75.175 flat angles C4'-P-C4' energy: -91.382 flat angles P-C4'-P energy: -60.060 tors. eta vs tors. theta energy: -128.489 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1567.497744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.497744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.037508 (E_RNA) where: Base-Base interactions energy: -1138.704 where: short stacking energy: -452.188 Base-Backbone interact. energy: -1.585 local terms energy: -428.748480 where: bonds (distance) C4'-P energy: -69.382 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -88.794 flat angles P-C4'-P energy: -70.481 tors. eta vs tors. theta energy: -126.688 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: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1509.967644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.967644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.238537 (E_RNA) where: Base-Base interactions energy: -1060.128 where: short stacking energy: -441.490 Base-Backbone interact. energy: -1.084 local terms energy: -452.026512 where: bonds (distance) C4'-P energy: -79.547 bonds (distance) P-C4' energy: -83.288 flat angles C4'-P-C4' energy: -105.566 flat angles P-C4'-P energy: -63.699 tors. eta vs tors. theta energy: -119.926 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1445.957490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.957490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.943239 (E_RNA) where: Base-Base interactions energy: -1037.340 where: short stacking energy: -429.334 Base-Backbone interact. energy: 0.982 local terms energy: -411.585458 where: bonds (distance) C4'-P energy: -74.406 bonds (distance) P-C4' energy: -67.708 flat angles C4'-P-C4' energy: -81.684 flat angles P-C4'-P energy: -60.321 tors. eta vs tors. theta energy: -127.466 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: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1358.790758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.790758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.470546 (E_RNA) where: Base-Base interactions energy: -976.156 where: short stacking energy: -386.788 Base-Backbone interact. energy: -0.838 local terms energy: -383.476715 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -80.171 flat angles C4'-P-C4' energy: -78.124 flat angles P-C4'-P energy: -52.360 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1427.243036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.243036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.874355 (E_RNA) where: Base-Base interactions energy: -1033.866 where: short stacking energy: -410.747 Base-Backbone interact. energy: 0.080 local terms energy: -401.088247 where: bonds (distance) C4'-P energy: -75.665 bonds (distance) P-C4' energy: -69.518 flat angles C4'-P-C4' energy: -87.160 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -117.112 Dist. restrs. and SS energy: 7.631 (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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1343.491515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.491515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.306891 (E_RNA) where: Base-Base interactions energy: -977.284 where: short stacking energy: -394.410 Base-Backbone interact. energy: -0.506 local terms energy: -369.517083 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -57.084 tors. eta vs tors. theta energy: -102.962 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1306.118063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.118063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.170078 (E_RNA) where: Base-Base interactions energy: -934.707 where: short stacking energy: -362.282 Base-Backbone interact. energy: -1.535 local terms energy: -370.927634 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -109.716 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: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1266.465824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.465824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.720276 (E_RNA) where: Base-Base interactions energy: -901.318 where: short stacking energy: -372.892 Base-Backbone interact. energy: -0.850 local terms energy: -365.552388 where: bonds (distance) C4'-P energy: -67.284 bonds (distance) P-C4' energy: -69.776 flat angles C4'-P-C4' energy: -72.709 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1220.272927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.272927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.855007 (E_RNA) where: Base-Base interactions energy: -893.645 where: short stacking energy: -341.999 Base-Backbone interact. energy: -0.832 local terms energy: -328.377874 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -96.913 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1603.496481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.496481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.644942 (E_RNA) where: Base-Base interactions energy: -1143.119 where: short stacking energy: -457.855 Base-Backbone interact. energy: -1.195 local terms energy: -465.330380 where: bonds (distance) C4'-P energy: -85.490 bonds (distance) P-C4' energy: -88.728 flat angles C4'-P-C4' energy: -94.160 flat angles P-C4'-P energy: -67.245 tors. eta vs tors. theta energy: -129.708 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1573.747738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.747738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.098902 (E_RNA) where: Base-Base interactions energy: -1153.176 where: short stacking energy: -437.582 Base-Backbone interact. energy: 0.820 local terms energy: -422.742300 where: bonds (distance) C4'-P energy: -76.929 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -91.026 flat angles P-C4'-P energy: -58.122 tors. eta vs tors. theta energy: -125.412 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1505.726824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.726824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.038688 (E_RNA) where: Base-Base interactions energy: -1066.668 where: short stacking energy: -420.690 Base-Backbone interact. energy: -2.752 local terms energy: -439.618981 where: bonds (distance) C4'-P energy: -78.930 bonds (distance) P-C4' energy: -84.427 flat angles C4'-P-C4' energy: -99.447 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -120.511 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1448.725428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.725428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.534481 (E_RNA) where: Base-Base interactions energy: -1032.672 where: short stacking energy: -410.838 Base-Backbone interact. energy: -2.216 local terms energy: -416.646971 where: bonds (distance) C4'-P energy: -79.375 bonds (distance) P-C4' energy: -73.394 flat angles C4'-P-C4' energy: -89.088 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -117.000 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1435.483031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.483031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.007978 (E_RNA) where: Base-Base interactions energy: -1039.040 where: short stacking energy: -419.898 Base-Backbone interact. energy: 1.405 local terms energy: -403.372706 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -94.134 flat angles P-C4'-P energy: -64.519 tors. eta vs tors. theta energy: -126.512 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1366.476036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.476036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.782263 (E_RNA) where: Base-Base interactions energy: -970.629 where: short stacking energy: -380.698 Base-Backbone interact. energy: 0.472 local terms energy: -397.625274 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -82.608 flat angles P-C4'-P energy: -56.415 tors. eta vs tors. theta energy: -113.607 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1332.605188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.605188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.478849 (E_RNA) where: Base-Base interactions energy: -972.192 where: short stacking energy: -387.209 Base-Backbone interact. energy: -1.550 local terms energy: -359.737158 where: bonds (distance) C4'-P energy: -70.576 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -70.976 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -99.834 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: 498 Temperature: 1.250000 Total energy: -1281.644823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.644823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.068796 (E_RNA) where: Base-Base interactions energy: -933.382 where: short stacking energy: -374.354 Base-Backbone interact. energy: 4.329 local terms energy: -356.015171 where: bonds (distance) C4'-P energy: -64.191 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -60.394 tors. eta vs tors. theta energy: -105.518 Dist. restrs. and SS energy: 3.424 (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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1267.325623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.325623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.039926 (E_RNA) where: Base-Base interactions energy: -904.263 where: short stacking energy: -346.971 Base-Backbone interact. energy: -2.230 local terms energy: -362.546829 where: bonds (distance) C4'-P energy: -67.231 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -77.534 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -96.883 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1232.035263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.035263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.833334 (E_RNA) where: Base-Base interactions energy: -918.801 where: short stacking energy: -354.099 Base-Backbone interact. energy: -1.390 local terms energy: -317.642590 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -68.986 flat angles C4'-P-C4' energy: -68.707 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -96.210 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1593.453633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.453633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.942866 (E_RNA) where: Base-Base interactions energy: -1134.553 where: short stacking energy: -450.587 Base-Backbone interact. energy: 0.126 local terms energy: -467.516222 where: bonds (distance) C4'-P energy: -78.687 bonds (distance) P-C4' energy: -86.156 flat angles C4'-P-C4' energy: -98.661 flat angles P-C4'-P energy: -71.439 tors. eta vs tors. theta energy: -132.573 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1540.084866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.084866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.063609 (E_RNA) where: Base-Base interactions energy: -1090.040 where: short stacking energy: -437.515 Base-Backbone interact. energy: -0.405 local terms energy: -451.618717 where: bonds (distance) C4'-P energy: -84.430 bonds (distance) P-C4' energy: -87.085 flat angles C4'-P-C4' energy: -92.300 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -129.553 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1523.942300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.942300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.292182 (E_RNA) where: Base-Base interactions energy: -1105.832 where: short stacking energy: -421.547 Base-Backbone interact. energy: -3.045 local terms energy: -416.414920 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -84.568 flat angles C4'-P-C4' energy: -79.205 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -128.840 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1447.879901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.879901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.844339 (E_RNA) where: Base-Base interactions energy: -1045.631 where: short stacking energy: -408.956 Base-Backbone interact. energy: -0.770 local terms energy: -403.442881 where: bonds (distance) C4'-P energy: -70.267 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -92.912 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -118.480 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1415.067252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.067252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.473830 (E_RNA) where: Base-Base interactions energy: -1022.229 where: short stacking energy: -411.225 Base-Backbone interact. energy: 1.297 local terms energy: -401.542114 where: bonds (distance) C4'-P energy: -70.760 bonds (distance) P-C4' energy: -75.784 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -115.891 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1356.123894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.123894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.281835 (E_RNA) where: Base-Base interactions energy: -962.571 where: short stacking energy: -380.928 Base-Backbone interact. energy: 2.980 local terms energy: -397.690214 where: bonds (distance) C4'-P energy: -77.570 bonds (distance) P-C4' energy: -75.264 flat angles C4'-P-C4' energy: -90.380 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -104.040 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1322.930091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.930091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.426826 (E_RNA) where: Base-Base interactions energy: -960.724 where: short stacking energy: -359.762 Base-Backbone interact. energy: -0.657 local terms energy: -365.046100 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -73.903 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -50.361 tors. eta vs tors. theta energy: -99.608 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1312.473636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.473636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.102143 (E_RNA) where: Base-Base interactions energy: -930.416 where: short stacking energy: -359.683 Base-Backbone interact. energy: 0.133 local terms energy: -383.819013 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -71.060 flat angles C4'-P-C4' energy: -80.677 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -108.033 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1256.650069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.650069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.275835 (E_RNA) where: Base-Base interactions energy: -915.298 where: short stacking energy: -365.050 Base-Backbone interact. energy: 4.178 local terms energy: -347.155462 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -95.888 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1211.034355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.034355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.690926 (E_RNA) where: Base-Base interactions energy: -890.200 where: short stacking energy: -349.168 Base-Backbone interact. energy: -1.563 local terms energy: -326.027456 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -53.101 tors. eta vs tors. theta energy: -88.347 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1602.215428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.215428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.275530 (E_RNA) where: Base-Base interactions energy: -1149.962 where: short stacking energy: -459.717 Base-Backbone interact. energy: 1.078 local terms energy: -459.391316 where: bonds (distance) C4'-P energy: -72.856 bonds (distance) P-C4' energy: -85.243 flat angles C4'-P-C4' energy: -95.589 flat angles P-C4'-P energy: -73.807 tors. eta vs tors. theta energy: -131.896 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1564.414859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.414859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.716975 (E_RNA) where: Base-Base interactions energy: -1120.580 where: short stacking energy: -449.070 Base-Backbone interact. energy: -1.221 local terms energy: -449.916660 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -82.736 flat angles C4'-P-C4' energy: -95.009 flat angles P-C4'-P energy: -60.504 tors. eta vs tors. theta energy: -133.178 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1535.888385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.888385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.009476 (E_RNA) where: Base-Base interactions energy: -1110.137 where: short stacking energy: -428.108 Base-Backbone interact. energy: 2.521 local terms energy: -433.498854 where: bonds (distance) C4'-P energy: -78.680 bonds (distance) P-C4' energy: -77.212 flat angles C4'-P-C4' energy: -91.512 flat angles P-C4'-P energy: -69.874 tors. eta vs tors. theta energy: -116.220 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1432.383827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.383827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.191843 (E_RNA) where: Base-Base interactions energy: -1016.021 where: short stacking energy: -383.945 Base-Backbone interact. energy: 0.813 local terms energy: -419.984426 where: bonds (distance) C4'-P energy: -84.352 bonds (distance) P-C4' energy: -76.795 flat angles C4'-P-C4' energy: -90.802 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -111.172 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1406.367273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.367273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.079780 (E_RNA) where: Base-Base interactions energy: -995.324 where: short stacking energy: -413.259 Base-Backbone interact. energy: -1.404 local terms energy: -415.351446 where: bonds (distance) C4'-P energy: -79.358 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -85.843 flat angles P-C4'-P energy: -64.471 tors. eta vs tors. theta energy: -119.052 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1392.641024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.641024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.459781 (E_RNA) where: Base-Base interactions energy: -1001.939 where: short stacking energy: -391.981 Base-Backbone interact. energy: -0.479 local terms energy: -391.041710 where: bonds (distance) C4'-P energy: -77.961 bonds (distance) P-C4' energy: -71.814 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -59.704 tors. eta vs tors. theta energy: -105.678 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: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1300.125434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.125434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.369972 (E_RNA) where: Base-Base interactions energy: -939.294 where: short stacking energy: -383.641 Base-Backbone interact. energy: -0.970 local terms energy: -366.106124 where: bonds (distance) C4'-P energy: -67.675 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -104.574 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: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1291.259626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.259626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.135452 (E_RNA) where: Base-Base interactions energy: -943.708 where: short stacking energy: -368.590 Base-Backbone interact. energy: -0.526 local terms energy: -349.901247 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -66.199 flat angles C4'-P-C4' energy: -69.723 flat angles P-C4'-P energy: -62.119 tors. eta vs tors. theta energy: -101.049 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1232.244769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.244769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.249602 (E_RNA) where: Base-Base interactions energy: -901.828 where: short stacking energy: -362.787 Base-Backbone interact. energy: -0.608 local terms energy: -335.977781 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -84.984 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -91.770 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1236.582199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.582199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.834063 (E_RNA) where: Base-Base interactions energy: -912.418 where: short stacking energy: -366.163 Base-Backbone interact. energy: 0.189 local terms energy: -329.605159 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -71.571 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -98.662 Dist. restrs. and SS energy: 5.252 (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: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1575.460615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.460615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.744318 (E_RNA) where: Base-Base interactions energy: -1131.109 where: short stacking energy: -437.108 Base-Backbone interact. energy: 0.554 local terms energy: -451.190089 where: bonds (distance) C4'-P energy: -81.522 bonds (distance) P-C4' energy: -84.877 flat angles C4'-P-C4' energy: -92.513 flat angles P-C4'-P energy: -69.053 tors. eta vs tors. theta energy: -123.225 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1553.068376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.068376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.474420 (E_RNA) where: Base-Base interactions energy: -1138.594 where: short stacking energy: -440.480 Base-Backbone interact. energy: 1.045 local terms energy: -418.753411 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -78.568 flat angles C4'-P-C4' energy: -92.258 flat angles P-C4'-P energy: -55.890 tors. eta vs tors. theta energy: -125.831 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1511.551005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.551005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.047819 (E_RNA) where: Base-Base interactions energy: -1092.962 where: short stacking energy: -441.958 Base-Backbone interact. energy: -3.023 local terms energy: -418.061842 where: bonds (distance) C4'-P energy: -72.139 bonds (distance) P-C4' energy: -77.261 flat angles C4'-P-C4' energy: -83.604 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -128.128 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1423.868672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.868672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.118796 (E_RNA) where: Base-Base interactions energy: -1019.793 where: short stacking energy: -404.044 Base-Backbone interact. energy: 5.093 local terms energy: -414.419219 where: bonds (distance) C4'-P energy: -80.036 bonds (distance) P-C4' energy: -82.924 flat angles C4'-P-C4' energy: -85.823 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -110.770 Dist. restrs. and SS energy: 5.250 (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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1360.032605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.032605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.137316 (E_RNA) where: Base-Base interactions energy: -964.086 where: short stacking energy: -386.455 Base-Backbone interact. energy: -2.052 local terms energy: -395.999353 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -74.437 flat angles C4'-P-C4' energy: -82.220 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -118.806 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1354.628323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.628323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.992540 (E_RNA) where: Base-Base interactions energy: -969.650 where: short stacking energy: -381.567 Base-Backbone interact. energy: 0.413 local terms energy: -393.755624 where: bonds (distance) C4'-P energy: -73.983 bonds (distance) P-C4' energy: -78.689 flat angles C4'-P-C4' energy: -73.767 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -108.598 Dist. restrs. and SS energy: 8.364 (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: 501 Temperature: 1.200000 Total energy: -1361.601737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.601737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.323584 (E_RNA) where: Base-Base interactions energy: -989.859 where: short stacking energy: -391.687 Base-Backbone interact. energy: -0.922 local terms energy: -371.541943 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -75.459 flat angles C4'-P-C4' energy: -80.931 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -102.629 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: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1287.378469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.378469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.471463 (E_RNA) where: Base-Base interactions energy: -925.910 where: short stacking energy: -369.324 Base-Backbone interact. energy: -0.787 local terms energy: -363.774458 where: bonds (distance) C4'-P energy: -67.427 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -80.247 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -102.784 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1284.699006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.699006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.981399 (E_RNA) where: Base-Base interactions energy: -920.078 where: short stacking energy: -365.773 Base-Backbone interact. energy: -0.719 local terms energy: -366.318073 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -79.151 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -108.080 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1271.918493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.918493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.377118 (E_RNA) where: Base-Base interactions energy: -940.479 where: short stacking energy: -365.508 Base-Backbone interact. energy: -0.103 local terms energy: -332.794967 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -85.146 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -94.787 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 64009892 moves confirmed later: 71259243 all moves confirmed: 135269135 percent of confirmed moves: 16.908642 current total energy: -1471.895930 recalc. total energy: -1471.895930 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 63217203 moves confirmed later: 70001870 all moves confirmed: 133219073 percent of confirmed moves: 16.652384 current total energy: -1483.896170 recalc. total energy: -1483.896170 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 61098847 moves confirmed later: 67304952 all moves confirmed: 128403799 percent of confirmed moves: 16.050475 current total energy: -1399.906862 recalc. total energy: -1399.906862 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 68051133 moves confirmed later: 76670797 all moves confirmed: 144721930 percent of confirmed moves: 18.090241 current total energy: -1363.930572 recalc. total energy: -1363.930572 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 63028583 moves confirmed later: 70176188 all moves confirmed: 133204771 percent of confirmed moves: 16.650596 current total energy: -1320.186799 recalc. total energy: -1320.186799 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 53949555 moves confirmed later: 58201946 all moves confirmed: 112151501 percent of confirmed moves: 14.018938 current total energy: -1240.504953 recalc. total energy: -1240.504953 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 67506971 moves confirmed later: 76004059 all moves confirmed: 143511030 percent of confirmed moves: 17.938879 current total energy: -1241.780554 recalc. total energy: -1241.780554 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 63785398 moves confirmed later: 71042470 all moves confirmed: 134827868 percent of confirmed moves: 16.853483 current total energy: -1161.955702 recalc. total energy: -1161.955702 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 60805902 moves confirmed later: 67100988 all moves confirmed: 127906890 percent of confirmed moves: 15.988361 current total energy: -1154.461502 recalc. total energy: -1154.461502 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 63650637 moves confirmed later: 70890822 all moves confirmed: 134541459 percent of confirmed moves: 16.817682 current total energy: -1129.730191 recalc. total energy: -1129.730191 out arg RESULTS//1/111-54ab3c1a_01 Time of doing 8000000 iterations: 13489.237 seconds